(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide

C22H23N5O2S — CID 35829437

IUPAC(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2=O)c1
InChIInChI=1S/C22H23N5O2S/c1-15(16-6-8-18(9-7-16)27-14-23-13-24-27)25-22(29)17-10-21(28)26(12-17)19-4-3-5-20(11-19)30-2/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,25,29)/t15-,17+/m1/s1
InChIKeyCHJUCMRIVNMECP-WBVHZDCISA-N
MW421.53 g/mol
LogP3.22
Rot. Bonds6

About (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide

(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 35829437) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID35829437
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2=O)c1
InChIInChI=1S/C22H23N5O2S/c1-15(16-6-8-18(9-7-16)27-14-23-13-24-27)25-22(29)17-10-21(28)26(12-17)19-4-3-5-20(11-19)30-2/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,25,29)/t15-,17+/m1/s1
InChIKeyCHJUCMRIVNMECP-WBVHZDCISA-N
XLogP3.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethylphenyl)-5-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 43030681
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40986719
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39964849
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
1-(3-methylphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 45010553
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60573648
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46921272

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 35829437) is (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)CC2=O)c1.
What is the InChIKey of (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is CHJUCMRIVNMECP-WBVHZDCISA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15(16-6-8-18(9-7-16)27-14-23-13-24-27)25-22(29)17-10-21(28)26(12-17)19-4-3-5-20(11-19)30-2/h3-9,11,13-15,17H,10,12H2,1-2H3,(H,25,29)/t15-,17+/m1/s1.
What are the key properties of (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 35829437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).