N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide

C23H25N3O3S2 — CID 75128814

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C23H25N3O3S2/c1-16-14-17(2)21-20(15-16)30-23(24-21)25-22(27)19-8-11-26(12-9-19)31(28,29)13-10-18-6-4-3-5-7-18/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3,(H,24,25,27)
InChIKeyADMOAULENNIBAX-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.56
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide (PubChem CID 75128814) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
PubChem CID75128814
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C23H25N3O3S2/c1-16-14-17(2)21-20(15-16)30-23(24-21)25-22(27)19-8-11-26(12-9-19)31(28,29)13-10-18-6-4-3-5-7-18/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3,(H,24,25,27)
InChIKeyADMOAULENNIBAX-UHFFFAOYSA-N
XLogP4.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 169242516
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 16550370
1-[(E)-2-phenylethenyl]sulfonyl-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 26290697
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31775960
1-[(E)-2-phenylethenyl]sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 26592122
N'-methyl-N'-phenyl-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbohydrazide
CID 9480115
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
CID 169242514
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828461
ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55642478

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide (CID 75128814) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide is Cc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
The InChIKey is ADMOAULENNIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-14-17(2)21-20(15-16)30-23(24-21)25-22(27)19-8-11-26(12-9-19)31(28,29)13-10-18-6-4-3-5-7-18/h3-7,10,13-15,19H,8-9,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 75128814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).