N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C25H25N3O2S — CID 60529499

IUPACN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)cc2)c(C)c1
InChIInChI=1S/C25H25N3O2S/c1-17-6-11-23(18(2)13-17)31-22-9-7-20(8-10-22)27-25(30)19-14-24(29)28(15-19)16-21-5-3-4-12-26-21/h3-13,19H,14-16H2,1-2H3,(H,27,30)
InChIKeyINPBDPRPWASTKE-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.84
Rot. Bonds6

About N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 60529499) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID60529499
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Sc2ccc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)cc2)c(C)c1
InChIInChI=1S/C25H25N3O2S/c1-17-6-11-23(18(2)13-17)31-22-9-7-20(8-10-22)27-25(30)19-14-24(29)28(15-19)16-21-5-3-4-12-26-21/h3-13,19H,14-16H2,1-2H3,(H,27,30)
InChIKeyINPBDPRPWASTKE-UHFFFAOYSA-N
XLogP4.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968
methyl 4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940737
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226
methyl 3-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940747
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55873682
(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38422208
N-(3-methoxy-2-methyl-4-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 157020157
5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55874028
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55683678
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55810881

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 60529499) is N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(Sc2ccc(NC(=O)C3CC(=O)N(Cc4ccccn4)C3)cc2)c(C)c1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is INPBDPRPWASTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-6-11-23(18(2)13-17)31-22-9-7-20(8-10-22)27-25(30)19-14-24(29)28(15-19)16-21-5-3-4-12-26-21/h3-13,19H,14-16H2,1-2H3,(H,27,30).
What are the key properties of N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 60529499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).