N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C36H45ClFN5O2S — CID 90087511

IUPACN-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C36H45ClFN5O2S/c1-5-26(6-2)43-33-14-13-25(21-31(33)39-34(43)22-27-10-8-19-46-27)35(44)40-32(20-24(3)4)36(45)42-16-9-15-41(17-18-42)23-28-29(37)11-7-12-30(28)38/h7-8,10-14,19,21,24,26,32H,5-6,9,15-18,20,22-23H2,1-4H3,(H,40,44)/t32-/m0/s1
InChIKeyXGRNHMQEHGOHID-YTTGMZPUSA-N
MW666.31 g/mol
LogP7.72
Rot. Bonds12

About N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087511) has the molecular formula C36H45ClFN5O2S and a molecular weight of 666.31 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087511
Molecular FormulaC36H45ClFN5O2S
Molecular Weight666.31 g/mol
Exact Mass665.30
IUPAC NameN-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C36H45ClFN5O2S/c1-5-26(6-2)43-33-14-13-25(21-31(33)39-34(43)22-27-10-8-19-46-27)35(44)40-32(20-24(3)4)36(45)42-16-9-15-41(17-18-42)23-28-29(37)11-7-12-30(28)38/h7-8,10-14,19,21,24,26,32H,5-6,9,15-18,20,22-23H2,1-4H3,(H,40,44)/t32-/m0/s1
InChIKeyXGRNHMQEHGOHID-YTTGMZPUSA-N
XLogP7.72
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087511) is N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-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)N3CCCN(Cc4c(F)cccc4Cl)CC3)ccc21.
What is the InChIKey of N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is XGRNHMQEHGOHID-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H45ClFN5O2S/c1-5-26(6-2)43-33-14-13-25(21-31(33)39-34(43)22-27-10-8-19-46-27)35(44)40-32(20-24(3)4)36(45)42-16-9-15-41(17-18-42)23-28-29(37)11-7-12-30(28)38/h7-8,10-14,19,21,24,26,32H,5-6,9,15-18,20,22-23H2,1-4H3,(H,40,44)/t32-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 666.31 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).