(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N4OS — CID 8006384

IUPAC(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1S[C@H](C(=O)Nc1cc(C)cc(C)c1)c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-4-10-25-14-22-24-21(25)27-19(17-8-6-5-7-9-17)20(26)23-18-12-15(2)11-16(3)13-18/h4-9,11-14,19H,1,10H2,2-3H3,(H,23,26)/t19-/m0/s1
InChIKeyBJTFDOZQUFHFFQ-IBGZPJMESA-N
MW378.50 g/mol
LogP4.55
Rot. Bonds7

About (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8006384) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8006384
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1cnnc1S[C@H](C(=O)Nc1cc(C)cc(C)c1)c1ccccc1
InChIInChI=1S/C21H22N4OS/c1-4-10-25-14-22-24-21(25)27-19(17-8-6-5-7-9-17)20(26)23-18-12-15(2)11-16(3)13-18/h4-9,11-14,19H,1,10H2,2-3H3,(H,23,26)/t19-/m0/s1
InChIKeyBJTFDOZQUFHFFQ-IBGZPJMESA-N
XLogP4.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51461936
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 5201230
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 46658289
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739449
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 32547235
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41119066
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804698
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739414
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 55665023
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41183094

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8006384) is (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1cnnc1S[C@H](C(=O)Nc1cc(C)cc(C)c1)c1ccccc1.
What is the InChIKey of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BJTFDOZQUFHFFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4OS/c1-4-10-25-14-22-24-21(25)27-19(17-8-6-5-7-9-17)20(26)23-18-12-15(2)11-16(3)13-18/h4-9,11-14,19H,1,10H2,2-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8006384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).