(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

C23H27N3O4S2 — CID 6083648

IUPAC(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-17-13-15-26(16-14-17)32(28,29)20-10-8-19(9-11-20)24-23(31)25-22(27)12-7-18-5-3-4-6-21(18)30-2/h3-12,17H,13-16H2,1-2H3,(H2,24,25,27,31)/b12-7+
InChIKeyPRSZLSOTDPBHJV-KPKJPENVSA-N
MW473.62 g/mol
LogP3.64
Rot. Bonds6

About (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (PubChem CID 6083648) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
PubChem CID6083648
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-17-13-15-26(16-14-17)32(28,29)20-10-8-19(9-11-20)24-23(31)25-22(27)12-7-18-5-3-4-6-21(18)30-2/h3-12,17H,13-16H2,1-2H3,(H2,24,25,27,31)/b12-7+
InChIKeyPRSZLSOTDPBHJV-KPKJPENVSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]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

Related Compounds

3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6308594
3-(3,4-dimethoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 5231124
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4036400
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide (CID 6083648) is (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
The InChIKey is PRSZLSOTDPBHJV-KPKJPENVSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-17-13-15-26(16-14-17)32(28,29)20-10-8-19(9-11-20)24-23(31)25-22(27)12-7-18-5-3-4-6-21(18)30-2/h3-12,17H,13-16H2,1-2H3,(H2,24,25,27,31)/b12-7+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide has a molecular weight of 473.62 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6083648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).