(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide

C20H27N5O2S — CID 7416988

IUPAC(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
SMILESCCNC(=O)NC(=O)[C@@H](Sc1nnc(C)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C20H27N5O2S/c1-3-21-19(27)22-18(26)17(15-10-6-4-7-11-15)28-20-24-23-14(2)25(20)16-12-8-5-9-13-16/h4,6-7,10-11,16-17H,3,5,8-9,12-13H2,1-2H3,(H2,21,22,26,27)/t17-/m0/s1
InChIKeyAZTCMEAPNCKGAX-KRWDZBQOSA-N
MW401.54 g/mol
LogP3.77
Rot. Bonds6

About (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide

(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide (PubChem CID 7416988) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
PubChem CID7416988
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide
SMILESCCNC(=O)NC(=O)[C@@H](Sc1nnc(C)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C20H27N5O2S/c1-3-21-19(27)22-18(26)17(15-10-6-4-7-11-15)28-20-24-23-14(2)25(20)16-12-8-5-9-13-16/h4,6-7,10-11,16-17H,3,5,8-9,12-13H2,1-2H3,(H2,21,22,26,27)/t17-/m0/s1
InChIKeyAZTCMEAPNCKGAX-KRWDZBQOSA-N
XLogP3.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(ethylcarbamoyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877557
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dichlorophenyl)-2-phenylacetamide
CID 41184018
(2S)-N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 7416683
(2R)-N-(ethylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41258733
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16586199
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7416842
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 9377886
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 8723048
(2R)-N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723378
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 40938120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide (CID 7416988) is (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide is CCNC(=O)NC(=O)[C@@H](Sc1nnc(C)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The InChIKey is AZTCMEAPNCKGAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-21-19(27)22-18(26)17(15-10-6-4-7-11-15)28-20-24-23-14(2)25(20)16-12-8-5-9-13-16/h4,6-7,10-11,16-17H,3,5,8-9,12-13H2,1-2H3,(H2,21,22,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide?
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide has a molecular weight of 401.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).