N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

C20H26N2O4S — CID 171146740

IUPACN-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC1CCCC1
InChIInChI=1S/C20H26N2O4S/c23-19(11-10-15-6-2-1-3-7-15)21-17-13-27(25,26)14-18(17)22-20(24)12-16-8-4-5-9-16/h1-3,6-7,10-11,16-18H,4-5,8-9,12-14H2,(H,21,23)(H,22,24)/t17-,18+/m1/s1
InChIKeyYWXKRVCVMWHIAH-MSOLQXFVSA-N
MW390.51 g/mol
LogP1.68
Rot. Bonds6

About N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (PubChem CID 171146740) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
PubChem CID171146740
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC1CCCC1
InChIInChI=1S/C20H26N2O4S/c23-19(11-10-15-6-2-1-3-7-15)21-17-13-27(25,26)14-18(17)22-20(24)12-16-8-4-5-9-16/h1-3,6-7,10-11,16-18H,4-5,8-9,12-14H2,(H,21,23)(H,22,24)/t17-,18+/m1/s1
InChIKeyYWXKRVCVMWHIAH-MSOLQXFVSA-N
XLogP1.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-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

Related Compounds

(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-phenylprop-2-enamide
CID 103751614
(E)-N'-(2-cyclopentylacetyl)-N-(2-oxoethyl)-3-phenylprop-2-enehydrazide
CID 173273647
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-cyclobutylacetamide
CID 103164394
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
(1S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]cyclohexane-1-carboxamide
CID 138497378
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (CID 171146740) is N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC1CCCC1.
What is the InChIKey of N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The InChIKey is YWXKRVCVMWHIAH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-19(11-10-15-6-2-1-3-7-15)21-17-13-27(25,26)14-18(17)22-20(24)12-16-8-4-5-9-16/h1-3,6-7,10-11,16-18H,4-5,8-9,12-14H2,(H,21,23)(H,22,24)/t17-,18+/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide has a molecular weight of 390.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(2-cyclopentylacetyl)amino]-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171146740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).