N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide

C21H26N2OS — CID 47008045

IUPACN-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2OS/c1-16-8-10-20(11-9-16)25-17(2)21(24)22-19-12-13-23(15-19)14-18-6-4-3-5-7-18/h3-11,17,19H,12-15H2,1-2H3,(H,22,24)
InChIKeyLTALLIVKUAQZTM-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.87
Rot. Bonds6

About N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide

N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 47008045) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID47008045
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2OS/c1-16-8-10-20(11-9-16)25-17(2)21(24)22-19-12-13-23(15-19)14-18-6-4-3-5-7-18/h3-11,17,19H,12-15H2,1-2H3,(H,22,24)
InChIKeyLTALLIVKUAQZTM-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpiperidin-3-yl)-2-(4-methylphenoxy)propanamide
CID 55645284
N-(1-benzylpyrrolidin-3-yl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 55524136
1-(1-benzylpyrrolidin-3-yl)-3-(2,4-dimethylphenyl)urea
CID 23905235
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-phenylsulfanylpropanamide
CID 24590893
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841159
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-(1-benzylpyrrolidin-3-yl)-2-hydroxy-4-methylbenzamide
CID 55376410
N-(1-benzylpyrrolidin-3-yl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42889444

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide (CID 47008045) is N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SC(C)C(=O)NC2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is LTALLIVKUAQZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-8-10-20(11-9-16)25-17(2)21(24)22-19-12-13-23(15-19)14-18-6-4-3-5-7-18/h3-11,17,19H,12-15H2,1-2H3,(H,22,24).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide?
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 354.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 47008045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).