2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride

C16H25ClN2OS — CID 119451901

IUPAC2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
SMILESCC(C)C(SCc1ccccc1)C(=O)NC1CCNC1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12(2)15(16(19)18-14-8-9-17-10-14)20-11-13-6-4-3-5-7-13;/h3-7,12,14-15,17H,8-11H2,1-2H3,(H,18,19);1H
InChIKeyUHKNHODDKMKTAU-UHFFFAOYSA-N
MW328.91 g/mol
LogP2.84
Rot. Bonds6

About 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride

2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride (PubChem CID 119451901) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
PubChem CID119451901
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
SMILESCC(C)C(SCc1ccccc1)C(=O)NC1CCNC1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-12(2)15(16(19)18-14-8-9-17-10-14)20-11-13-6-4-3-5-7-13;/h3-7,12,14-15,17H,8-11H2,1-2H3,(H,18,19);1H
InChIKeyUHKNHODDKMKTAU-UHFFFAOYSA-N
XLogP2.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
CID 119447080
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083
3-methyl-2-phenyl-N-pyrrolidin-3-ylbutanamide
CID 119449948
2-(4-methylpiperazin-1-yl)-2-phenyl-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119453034
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119453539
2-benzylsulfanyl-N-propyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119530341
2,2-diphenyl-N-pyrrolidin-3-ylacetamide
CID 21221994
3-(3-fluorophenyl)-2-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119452340
2-benzylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470581
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 134040205
benzyl 2-(pyrrolidin-3-ylamino)propanoate
CID 19853358
2-benzylsulfanyl-N-(2-piperidin-3-ylethyl)propanamide
CID 119555725

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride (CID 119451901) is 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride is CC(C)C(SCc1ccccc1)C(=O)NC1CCNC1.Cl.
What is the InChIKey of 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
The InChIKey is UHKNHODDKMKTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-12(2)15(16(19)18-14-8-9-17-10-14)20-11-13-6-4-3-5-7-13;/h3-7,12,14-15,17H,8-11H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride?
2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 119451901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).