3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide

C19H22N2OS — CID 86877138

IUPAC3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(Sc2ccccc2)ccc1NC(=O)N1CCC(C)C1
InChIInChI=1S/C19H22N2OS/c1-14-10-11-21(13-14)19(22)20-18-9-8-17(12-15(18)2)23-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyRWZKRGOHYHOPRY-UHFFFAOYSA-N
MW326.47 g/mol
LogP5.02
Rot. Bonds3

About 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide

3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide (PubChem CID 86877138) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide
PubChem CID86877138
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(Sc2ccccc2)ccc1NC(=O)N1CCC(C)C1
InChIInChI=1S/C19H22N2OS/c1-14-10-11-21(13-14)19(22)20-18-9-8-17(12-15(18)2)23-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyRWZKRGOHYHOPRY-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078793
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
3-methyl-N-(4-methyl-2-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 86877135
(3R)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 95330022
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid
CID 119133707
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158740
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138
N-(2-methylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92901094
4-amino-3-methoxy-N-(2-methyl-4-phenylsulfanylphenyl)butanamide
CID 120590312
(3R)-3-(benzenesulfonyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 129373851

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide (CID 86877138) is 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide is Cc1cc(Sc2ccccc2)ccc1NC(=O)N1CCC(C)C1.
What is the InChIKey of 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is RWZKRGOHYHOPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-14-10-11-21(13-14)19(22)20-18-9-8-17(12-15(18)2)23-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide?
3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 326.47 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-4-phenylsulfanylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86877138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).