N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide

C16H24N2OS — CID 119333784

IUPACN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)C1CCCN1
InChIInChI=1S/C16H24N2OS/c1-11(2)20-10-13-6-4-7-14(12(13)3)18-16(19)15-8-5-9-17-15/h4,6-7,11,15,17H,5,8-10H2,1-3H3,(H,18,19)
InChIKeyRCILKADEFDAFRB-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.33
Rot. Bonds5

About N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 119333784) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID119333784
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)C1CCCN1
InChIInChI=1S/C16H24N2OS/c1-11(2)20-10-13-6-4-7-14(12(13)3)18-16(19)15-8-5-9-17-15/h4,6-7,11,15,17H,5,8-10H2,1-3H3,(H,18,19)
InChIKeyRCILKADEFDAFRB-UHFFFAOYSA-N
XLogP3.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261902
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
N-(3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281809
2-[2-(pyrrolidine-2-carbonylamino)phenyl]acetic acid
CID 62534786
N-[2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 43710720
N-(2-hydroxy-3-methylphenyl)pyrrolidine-2-carboxamide
CID 79602150
(2S)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 61179637
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
(2R)-N-[2-(1-hydroxyethyl)phenyl]pyrrolidine-2-carboxamide
CID 104901084
N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 119315217
2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 53360304
(2R)-N-[2-[(dimethylamino)methyl]phenyl]piperidine-2-carboxamide
CID 104912781

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide (CID 119333784) is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide is Cc1c(CSC(C)C)cccc1NC(=O)C1CCCN1.
What is the InChIKey of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is RCILKADEFDAFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-11(2)20-10-13-6-4-7-14(12(13)3)18-16(19)15-8-5-9-17-15/h4,6-7,11,15,17H,5,8-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide?
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119333784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).