N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide

C122H176FN43O8S6 — CID 159898527

IUPACN-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide
SMILESCc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(F)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(CO)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1cccs1.[C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1
InChIInChI=1S/C27H41FN6O3S2.C24H32N10OS.C24H35N9O2S.C24H35N9OS.C23H33N9OS/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37;1-15(2)24-30-29-16(3)34(24)19-11-17-5-6-18(12-19)32(17)10-9-20(21-7-8-23(25-4)36-21)28-22(35)13-33-27-14-26-31-33;1-15(2)24-29-28-16(3)33(24)19-10-17-4-5-18(11-19)31(17)9-8-21(22-7-6-20(13-34)36-22)27-23(35)12-32-26-14-25-30-32;1-15(2)24-29-28-17(4)33(24)20-11-18-6-7-19(12-20)31(18)10-9-21(22-8-5-16(3)35-22)27-23(34)13-32-26-14-25-30-32;1-15(2)23-28-27-16(3)32(23)19-11-17-6-7-18(12-19)30(17)9-8-20(21-5-4-10-34-21)26-22(33)13-31-25-14-24-29-31/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35);7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35);6-7,14-15,17-19,21,34H,4-5,8-13H2,1-3H3,(H,27,35);5,8,14-15,18-21H,6-7,9-13H2,1-4H3,(H,27,34);4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,26,33)/t20?,21?,22?,23-;17?,18?,19?,20-;17?,18?,19?,21-;18?,19?,20?,21-;17?,18?,19?,20-/m00000/s1
InChIKeyNVQSGOFBSLXZHC-ITHIIOEKSA-N
MW2584.44 g/mol
LogP15.84
Rot. Bonds46

About N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide

N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide (PubChem CID 159898527) has the molecular formula C122H176FN43O8S6 and a molecular weight of 2584.44 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide
PubChem CID159898527
Molecular FormulaC122H176FN43O8S6
Molecular Weight2584.44 g/mol
Exact Mass2582.30
IUPAC NameN-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide
SMILESCc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(F)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(CO)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1cccs1.[C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1
InChIInChI=1S/C27H41FN6O3S2.C24H32N10OS.C24H35N9O2S.C24H35N9OS.C23H33N9OS/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37;1-15(2)24-30-29-16(3)34(24)19-11-17-5-6-18(12-19)32(17)10-9-20(21-7-8-23(25-4)36-21)28-22(35)13-33-27-14-26-31-33;1-15(2)24-29-28-16(3)33(24)19-10-17-4-5-18(11-19)31(17)9-8-21(22-7-6-20(13-34)36-22)27-23(35)12-32-26-14-25-30-32;1-15(2)24-29-28-17(4)33(24)20-11-18-6-7-19(12-20)31(18)10-9-21(22-8-5-16(3)35-22)27-23(34)13-32-26-14-25-30-32;1-15(2)23-28-27-16(3)32(23)19-11-17-6-7-18(12-19)30(17)9-8-20(21-5-4-10-34-21)26-22(33)13-31-25-14-24-29-31/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35);7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35);6-7,14-15,17-19,21,34H,4-5,8-13H2,1-3H3,(H,27,35);5,8,14-15,18-21H,6-7,9-13H2,1-4H3,(H,27,34);4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,26,33)/t20?,21?,22?,23-;17?,18?,19?,20-;17?,18?,19?,21-;18?,19?,20?,21-;17?,18?,19?,20-/m00000/s1
InChIKeyNVQSGOFBSLXZHC-ITHIIOEKSA-N
XLogP15.84
TPSA551.62 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.44
LogP ≤ 515.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide (CID 159898527) is N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide is Cc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccc(F)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1ccc(CO)s1.Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1ncnn1)c1cccs1.[C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1.
What is the InChIKey of N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide?
The InChIKey is NVQSGOFBSLXZHC-ITHIIOEKSA-N. The full InChI is InChI=1S/C27H41FN6O3S2.C24H32N10OS.C24H35N9O2S.C24H35N9OS.C23H33N9OS/c1-17(2)26-31-30-18(3)34(26)22-15-20-5-6-21(16-22)33(20)14-11-23(24-7-8-25(28)38-24)29-27(35)19-9-12-32(13-10-19)39(4,36)37;1-15(2)24-30-29-16(3)34(24)19-11-17-5-6-18(12-19)32(17)10-9-20(21-7-8-23(25-4)36-21)28-22(35)13-33-27-14-26-31-33;1-15(2)24-29-28-16(3)33(24)19-10-17-4-5-18(11-19)31(17)9-8-21(22-7-6-20(13-34)36-22)27-23(35)12-32-26-14-25-30-32;1-15(2)24-29-28-17(4)33(24)20-11-18-6-7-19(12-20)31(18)10-9-21(22-8-5-16(3)35-22)27-23(34)13-32-26-14-25-30-32;1-15(2)23-28-27-16(3)32(23)19-11-17-6-7-18(12-19)30(17)9-8-20(21-5-4-10-34-21)26-22(33)13-31-25-14-24-29-31/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,29,35);7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35);6-7,14-15,17-19,21,34H,4-5,8-13H2,1-3H3,(H,27,35);5,8,14-15,18-21H,6-7,9-13H2,1-4H3,(H,27,34);4-5,10,14-15,17-20H,6-9,11-13H2,1-3H3,(H,26,33)/t20?,21?,22?,23-;17?,18?,19?,20-;17?,18?,19?,21-;18?,19?,20?,21-;17?,18?,19?,20-/m00000/s1.
What are the key properties of N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide?
N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide has a molecular weight of 2584.44 g/mol, XLogP of 15.84, 46 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluorothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide;N-[(1S)-1-[5-(hydroxymethyl)thiophen-2-yl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-1-(5-isocyanothiophen-2-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]-2-(tetrazol-2-yl)acetamide;N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]-2-(tetrazol-2-yl)acetamide is sourced from PubChem (CID 159898527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).