2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide

C16H24N2OS — CID 39082370

IUPAC2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
SMILESO=C(CSc1ccccc1)NCCCCN1CCCC1
InChIInChI=1S/C16H24N2OS/c19-16(14-20-15-8-2-1-3-9-15)17-10-4-5-11-18-12-6-7-13-18/h1-3,8-9H,4-7,10-14H2,(H,17,19)
InChIKeyJXZJOQHURZGMTK-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.77
Rot. Bonds8

About 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide

2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide (PubChem CID 39082370) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
PubChem CID39082370
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
SMILESO=C(CSc1ccccc1)NCCCCN1CCCC1
InChIInChI=1S/C16H24N2OS/c19-16(14-20-15-8-2-1-3-9-15)17-10-4-5-11-18-12-6-7-13-18/h1-3,8-9H,4-7,10-14H2,(H,17,19)
InChIKeyJXZJOQHURZGMTK-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-(3-bromopropyl)-2-phenylsulfanylacetamide
CID 69178614
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
3-amino-3-phenyl-N-(5-piperidin-1-ylpentyl)propanamide
CID 119953878
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390590
N-[5-(azepan-1-yl)pentyl]-4-phenoxybutanamide
CID 110443436
N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 54961115
(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95296492
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenyl)sulfanylacetamide
CID 111429498

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide?
The IUPAC name of 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide (CID 39082370) is 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide.
What is the SMILES notation for 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide?
The canonical SMILES for 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide is O=C(CSc1ccccc1)NCCCCN1CCCC1.
What is the InChIKey of 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide?
The InChIKey is JXZJOQHURZGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(14-20-15-8-2-1-3-9-15)17-10-4-5-11-18-12-6-7-13-18/h1-3,8-9H,4-7,10-14H2,(H,17,19).
What are the key properties of 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide?
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide has a molecular weight of 292.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide is sourced from PubChem (CID 39082370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).