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

C24H32N10OS — CID 138106804

IUPACN-[(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
SMILES[C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1
InChIInChI=1S/C24H32N10OS/c1-15(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/h7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35)/t17?,18?,19?,20-/m0/s1
InChIKeyIULPEAKRNXDIGA-WSXZXBBNSA-N
MW508.66 g/mol
LogP3.42
Rot. Bonds9

About 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)-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 (PubChem CID 138106804) has the molecular formula C24H32N10OS and a molecular weight of 508.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID138106804
Molecular FormulaC24H32N10OS
Molecular Weight508.66 g/mol
Exact Mass508.25
IUPAC NameN-[(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
SMILES[C-]#[N+]c1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)Cn2ncnn2)s1
InChIInChI=1S/C24H32N10OS/c1-15(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/h7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35)/t17?,18?,19?,20-/m0/s1
InChIKeyIULPEAKRNXDIGA-WSXZXBBNSA-N
XLogP3.42
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 138106804) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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-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?
The InChIKey is IULPEAKRNXDIGA-WSXZXBBNSA-N. The full InChI is InChI=1S/C24H32N10OS/c1-15(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/h7-8,14-15,17-20H,5-6,9-13H2,1-3H3,(H,28,35)/t17?,18?,19?,20-/m0/s1.
What are the key properties of 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)-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 has a molecular weight of 508.66 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).