(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C27H31N5O2S — CID 41138172

IUPAC(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H31N5O2S/c1-18-24(26(34)32(30(18)3)21-14-8-5-9-15-21)29-25(33)19(2)35-27-28-22-16-10-11-17-23(22)31(27)20-12-6-4-7-13-20/h5,8-11,14-17,19-20H,4,6-7,12-13H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyNXDYOSPVXGNYDI-LJQANCHMSA-N
MW489.65 g/mol
LogP5.46
Rot. Bonds6

About (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 41138172) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID41138172
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H31N5O2S/c1-18-24(26(34)32(30(18)3)21-14-8-5-9-15-21)29-25(33)19(2)35-27-28-22-16-10-11-17-23(22)31(27)20-12-6-4-7-13-20/h5,8-11,14-17,19-20H,4,6-7,12-13H2,1-3H3,(H,29,33)/t19-/m1/s1
InChIKeyNXDYOSPVXGNYDI-LJQANCHMSA-N
XLogP5.46
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41147237
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 10940124
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 41037468
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
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(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
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(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
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(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 41138172) is (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3n2C2CCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is NXDYOSPVXGNYDI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-24(26(34)32(30(18)3)21-14-8-5-9-15-21)29-25(33)19(2)35-27-28-22-16-10-11-17-23(22)31(27)20-12-6-4-7-13-20/h5,8-11,14-17,19-20H,4,6-7,12-13H2,1-3H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
(2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 489.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 41138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).