(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide

C16H22N2O2S — CID 10470425

IUPAC(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
SMILESCS/C=C/C(=O)NCCCCNC(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+
InChIKeyHHDWASZUEPJCND-FMIVXFBMSA-N
MW306.43 g/mol
LogP2.12
Rot. Bonds9

About (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide

(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide (PubChem CID 10470425) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
PubChem CID10470425
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
SMILESCS/C=C/C(=O)NCCCCNC(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+
InChIKeyHHDWASZUEPJCND-FMIVXFBMSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide?
The IUPAC name of (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide (CID 10470425) is (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide is CS/C=C/C(=O)NCCCCNC(=O)Cc1ccccc1.
What is the InChIKey of (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide?
The InChIKey is HHDWASZUEPJCND-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+.
What are the key properties of (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide?
(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide has a molecular weight of 306.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide is sourced from PubChem (CID 10470425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).