(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H18ClN5O2S — CID 40986719

IUPAC(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)c1
InChIInChI=1S/C20H18ClN5O2S/c1-29-16-4-2-3-15(9-16)25-10-13(7-19(25)27)20(28)24-17-8-14(21)5-6-18(17)26-12-22-11-23-26/h2-6,8-9,11-13H,7,10H2,1H3,(H,24,28)/t13-/m0/s1
InChIKeyIFRRGJDRNLOCDP-ZDUSSCGKSA-N
MW427.92 g/mol
LogP3.63
Rot. Bonds5

About (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40986719) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID40986719
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)c1
InChIInChI=1S/C20H18ClN5O2S/c1-29-16-4-2-3-15(9-16)25-10-13(7-19(25)27)20(28)24-17-8-14(21)5-6-18(17)26-12-22-11-23-26/h2-6,8-9,11-13H,7,10H2,1H3,(H,24,28)/t13-/m0/s1
InChIKeyIFRRGJDRNLOCDP-ZDUSSCGKSA-N
XLogP3.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549182
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26526374
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60573648
(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 35829437
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55610053
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18107857
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 16545665
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549286
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 40986719) is (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2C[C@@H](C(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2=O)c1.
What is the InChIKey of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IFRRGJDRNLOCDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-29-16-4-2-3-15(9-16)25-10-13(7-19(25)27)20(28)24-17-8-14(21)5-6-18(17)26-12-22-11-23-26/h2-6,8-9,11-13H,7,10H2,1H3,(H,24,28)/t13-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.92 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40986719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).