trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide

C20H23ClN4OS — CID 97260370

IUPACtrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1csc(CN(C)C(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C20H23ClN4OS/c1-12-11-27-18(22-12)10-25(2)20(26)15-6-4-3-5-14(15)19-23-16-8-7-13(21)9-17(16)24-19/h7-9,11,14-15H,3-6,10H2,1-2H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyCWJWWHNDQUAONR-HUUCEWRRSA-N
MW402.95 g/mol
LogP4.91
Rot. Bonds4

About trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide

trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 97260370) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID97260370
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1csc(CN(C)C(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C20H23ClN4OS/c1-12-11-27-18(22-12)10-25(2)20(26)15-6-4-3-5-14(15)19-23-16-8-7-13(21)9-17(16)24-19/h7-9,11,14-15H,3-6,10H2,1-2H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyCWJWWHNDQUAONR-HUUCEWRRSA-N
XLogP4.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
CID 75451097
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide
CID 97260350
ethyl 2-(6-chloro-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
CID 135377555
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]azepane-4-carboxamide;hydrochloride
CID 154922617
trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
CID 97260038
cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 97260101
(3S)-1-[(4-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 42362724
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
CID 75401240
2-(6-fluoro-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 60785476
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
1-(2-aminocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 116579981
N-cyclohexyl-N-methyl-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110484514

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide (CID 97260370) is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide is Cc1csc(CN(C)C(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1.
What is the InChIKey of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is CWJWWHNDQUAONR-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-12-11-27-18(22-12)10-25(2)20(26)15-6-4-3-5-14(15)19-23-16-8-7-13(21)9-17(16)24-19/h7-9,11,14-15H,3-6,10H2,1-2H3,(H,23,24)/t14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 97260370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).