N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C35H42FN5O2S — CID 118438613

IUPACN-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C35H42FN5O2S/c1-5-25(6-2)41-32-13-12-23(16-30(32)37-33(41)19-29-11-8-14-44-29)34(42)38-31(15-22(3)4)35(43)40-21-27-18-28(40)20-39(27)26-10-7-9-24(36)17-26/h7-14,16-17,22,25,27-28,31H,5-6,15,18-21H2,1-4H3,(H,38,42)/t27?,28?,31-/m0/s1
InChIKeyZBYZDMPPBOARFU-GRDVJTFESA-N
MW615.82 g/mol
LogP6.82
Rot. Bonds11

About N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 118438613) has the molecular formula C35H42FN5O2S and a molecular weight of 615.82 g/mol. Its IUPAC name is N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID118438613
Molecular FormulaC35H42FN5O2S
Molecular Weight615.82 g/mol
Exact Mass615.30
IUPAC NameN-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21
InChIInChI=1S/C35H42FN5O2S/c1-5-25(6-2)41-32-13-12-23(16-30(32)37-33(41)19-29-11-8-14-44-29)34(42)38-31(15-22(3)4)35(43)40-21-27-18-28(40)20-39(27)26-10-7-9-24(36)17-26/h7-14,16-17,22,25,27-28,31H,5-6,15,18-21H2,1-4H3,(H,38,42)/t27?,28?,31-/m0/s1
InChIKeyZBYZDMPPBOARFU-GRDVJTFESA-N
XLogP6.82
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 118438613) is N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N3CC4CC3CN4c3cccc(F)c3)ccc21.
What is the InChIKey of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is ZBYZDMPPBOARFU-GRDVJTFESA-N. The full InChI is InChI=1S/C35H42FN5O2S/c1-5-25(6-2)41-32-13-12-23(16-30(32)37-33(41)19-29-11-8-14-44-29)34(42)38-31(15-22(3)4)35(43)40-21-27-18-28(40)20-39(27)26-10-7-9-24(36)17-26/h7-14,16-17,22,25,27-28,31H,5-6,15,18-21H2,1-4H3,(H,38,42)/t27?,28?,31-/m0/s1.
What are the key properties of N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118438613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).