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

C19H25N3O3S2 — CID 169242516

IUPAC1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)CC4CC4)CC3)sc2c1
InChIInChI=1S/C19H25N3O3S2/c1-12-9-13(2)17-16(10-12)26-19(20-17)21-18(23)15-5-7-22(8-6-15)27(24,25)11-14-3-4-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,20,21,23)
InChIKeyAOQSIASTLSPKDO-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.30
Rot. Bonds5

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

1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 169242516) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID169242516
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)CC4CC4)CC3)sc2c1
InChIInChI=1S/C19H25N3O3S2/c1-12-9-13(2)17-16(10-12)26-19(20-17)21-18(23)15-5-7-22(8-6-15)27(24,25)11-14-3-4-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,20,21,23)
InChIKeyAOQSIASTLSPKDO-UHFFFAOYSA-N
XLogP3.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylmethylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 169242527
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 92633613
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 75128814
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31775960
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828461
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)sulfanylpiperidine-4-carboxamide
CID 169242514
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43989202
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831778

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 169242516) is 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is Cc1cc(C)c2nc(NC(=O)C3CCN(S(=O)(=O)CC4CC4)CC3)sc2c1.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is AOQSIASTLSPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-12-9-13(2)17-16(10-12)26-19(20-17)21-18(23)15-5-7-22(8-6-15)27(24,25)11-14-3-4-14/h9-10,14-15H,3-8,11H2,1-2H3,(H,20,21,23).
What are the key properties of 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 169242516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).