4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide

C24H25N3O3S2 — CID 38964172

IUPAC4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H25N3O3S2/c28-23(12-7-17-5-10-20(11-6-17)32(29,30)26-19-8-9-19)27-15-13-18(14-16-27)24-25-21-3-1-2-4-22(21)31-24/h1-7,10-12,18-19,26H,8-9,13-16H2/b12-7+
InChIKeyGBCLEFVDESVSHR-KPKJPENVSA-N
MW467.62 g/mol
LogP4.16
Rot. Bonds6

About 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide

4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 38964172) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
PubChem CID38964172
Molecular FormulaC24H25N3O3S2
Molecular Weight467.62 g/mol
Exact Mass467.13
IUPAC Name4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C24H25N3O3S2/c28-23(12-7-17-5-10-20(11-6-17)32(29,30)26-19-8-9-19)27-15-13-18(14-16-27)24-25-21-3-1-2-4-22(21)31-24/h1-7,10-12,18-19,26H,8-9,13-16H2/b12-7+
InChIKeyGBCLEFVDESVSHR-KPKJPENVSA-N
XLogP4.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9488148
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
4-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 27869090
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9152667
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40939133
N-(1,3-benzothiazol-2-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 35998693
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]thiophene-2-sulfonamide
CID 134061805

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide (CID 38964172) is 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide is O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is GBCLEFVDESVSHR-KPKJPENVSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c28-23(12-7-17-5-10-20(11-6-17)32(29,30)26-19-8-9-19)27-15-13-18(14-16-27)24-25-21-3-1-2-4-22(21)31-24/h1-7,10-12,18-19,26H,8-9,13-16H2/b12-7+.
What are the key properties of 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide?
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 467.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 38964172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).