1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

C16H22N4O5S3 — CID 175840018

IUPAC1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nc3ccc(NS(=O)(=O)CS(C)(=O)=O)cc3s2)CC1
InChIInChI=1S/C16H22N4O5S3/c1-20-7-5-11(6-8-20)15(21)18-16-17-13-4-3-12(9-14(13)26-16)19-28(24,25)10-27(2,22)23/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,17,18,21)
InChIKeyHPWKVHSNZIQJKN-UHFFFAOYSA-N
MW446.58 g/mol
LogP1.32
Rot. Bonds6

About 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide

1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (PubChem CID 175840018) has the molecular formula C16H22N4O5S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
PubChem CID175840018
Molecular FormulaC16H22N4O5S3
Molecular Weight446.58 g/mol
Exact Mass446.08
IUPAC Name1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nc3ccc(NS(=O)(=O)CS(C)(=O)=O)cc3s2)CC1
InChIInChI=1S/C16H22N4O5S3/c1-20-7-5-11(6-8-20)15(21)18-16-17-13-4-3-12(9-14(13)26-16)19-28(24,25)10-27(2,22)23/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,17,18,21)
InChIKeyHPWKVHSNZIQJKN-UHFFFAOYSA-N
XLogP1.32
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[6-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonylamino]-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 167270799
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603334
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 167271440
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332130
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55857604
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide (CID 175840018) is 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is CN1CCC(C(=O)Nc2nc3ccc(NS(=O)(=O)CS(C)(=O)=O)cc3s2)CC1.
What is the InChIKey of 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is HPWKVHSNZIQJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S3/c1-20-7-5-11(6-8-20)15(21)18-16-17-13-4-3-12(9-14(13)26-16)19-28(24,25)10-27(2,22)23/h3-4,9,11,19H,5-8,10H2,1-2H3,(H,17,18,21).
What are the key properties of 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide?
1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[6-(methylsulfonylmethylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 175840018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).