(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide

C19H26N4O2S — CID 25341824

IUPAC(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)NC(N)=O
InChIInChI=1S/C19H26N4O2S/c1-12(2)16(17(24)22-18(20)25)26-19-21-14-10-6-7-11-15(14)23(19)13-8-4-3-5-9-13/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H3,20,22,24,25)/t16-/m0/s1
InChIKeyAZJIRCHIHQFSDF-INIZCTEOSA-N
MW374.51 g/mol
LogP3.85
Rot. Bonds5

About (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide

(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide (PubChem CID 25341824) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide
PubChem CID25341824
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)NC(N)=O
InChIInChI=1S/C19H26N4O2S/c1-12(2)16(17(24)22-18(20)25)26-19-21-14-10-6-7-11-15(14)23(19)13-8-4-3-5-9-13/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H3,20,22,24,25)/t16-/m0/s1
InChIKeyAZJIRCHIHQFSDF-INIZCTEOSA-N
XLogP3.85
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 42884027
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 25324921
N-carbamoyl-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbutanamide
CID 46676315
(2S)-N-carbamoyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 7438596
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
2-(1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 29066136
(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41138172
N-(1-cyclohexylbenzimidazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119732157
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
2-(1-cyclobutylbenzimidazol-2-yl)sulfanylacetic acid
CID 62415191
(2S)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888906
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide?
The IUPAC name of (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide (CID 25341824) is (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide is CC(C)[C@H](Sc1nc2ccccc2n1C1CCCCC1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide?
The InChIKey is AZJIRCHIHQFSDF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-12(2)16(17(24)22-18(20)25)26-19-21-14-10-6-7-11-15(14)23(19)13-8-4-3-5-9-13/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H3,20,22,24,25)/t16-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide?
(2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide has a molecular weight of 374.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 25341824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).