trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

C23H27N3OS — CID 158755686

IUPACtrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)C2CCCCC2)s1
InChIInChI=1S/C23H27N3OS/c1-14-11-12-20(28-14)21(15-7-3-2-4-8-15)26-23(27)17-13-16(17)22-24-18-9-5-6-10-19(18)25-22/h5-6,9-12,15-17,21H,2-4,7-8,13H2,1H3,(H,24,25)(H,26,27)/t16-,17-,21+/m0/s1
InChIKeyIOAWBXMMWBTDEY-XGHQBKJUSA-N
MW393.56 g/mol
LogP5.47
Rot. Bonds5

About trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 158755686) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID158755686
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Nametrans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1ccc([C@H](NC(=O)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)C2CCCCC2)s1
InChIInChI=1S/C23H27N3OS/c1-14-11-12-20(28-14)21(15-7-3-2-4-8-15)26-23(27)17-13-16(17)22-24-18-9-5-6-10-19(18)25-22/h5-6,9-12,15-17,21H,2-4,7-8,13H2,1H3,(H,24,25)(H,26,27)/t16-,17-,21+/m0/s1
InChIKeyIOAWBXMMWBTDEY-XGHQBKJUSA-N
XLogP5.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide (CID 158755686) is trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide is Cc1ccc([C@H](NC(=O)[C@H]2C[C@@H]2c2nc3ccccc3[nH]2)C2CCCCC2)s1.
What is the InChIKey of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is IOAWBXMMWBTDEY-XGHQBKJUSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-14-11-12-20(28-14)21(15-7-3-2-4-8-15)26-23(27)17-13-16(17)22-24-18-9-5-6-10-19(18)25-22/h5-6,9-12,15-17,21H,2-4,7-8,13H2,1H3,(H,24,25)(H,26,27)/t16-,17-,21+/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 393.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(R)-cyclohexyl-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158755686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).