(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide

C20H23N3O4S2 — CID 6171405

IUPAC(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C20H23N3O4S2/c1-15-5-8-17(27-15)9-12-19(24)22-20(28)21-16-6-10-18(11-7-16)29(25,26)23-13-3-2-4-14-23/h5-12H,2-4,13-14H2,1H3,(H2,21,22,24,28)/b12-9+
InChIKeyCVGLMOJSTHSGIH-FMIVXFBMSA-N
MW433.56 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide

(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 6171405) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
PubChem CID6171405
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C20H23N3O4S2/c1-15-5-8-17(27-15)9-12-19(24)22-20(28)21-16-6-10-18(11-7-16)29(25,26)23-13-3-2-4-14-23/h5-12H,2-4,13-14H2,1H3,(H2,21,22,24,28)/b12-9+
InChIKeyCVGLMOJSTHSGIH-FMIVXFBMSA-N
XLogP3.29
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.29
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'}

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Related Compounds

(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171404
(E)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171532
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677
(E)-3-(5-methylfuran-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26592569
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6171535
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4636066
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6211762

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide (CID 6171405) is (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is CVGLMOJSTHSGIH-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15-5-8-17(27-15)9-12-19(24)22-20(28)21-16-6-10-18(11-7-16)29(25,26)23-13-3-2-4-14-23/h5-12H,2-4,13-14H2,1H3,(H2,21,22,24,28)/b12-9+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 433.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6171405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).