N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

C19H19N3O4S3 — CID 55559117

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CCCN(C(=O)c4cccs4)C3)sc2c1
InChIInChI=1S/C19H19N3O4S3/c1-29(25,26)13-6-7-14-16(10-13)28-19(20-14)21-17(23)12-4-2-8-22(11-12)18(24)15-5-3-9-27-15/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,20,21,23)
InChIKeySPRNIPJUXBCCDZ-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.25
Rot. Bonds4

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (PubChem CID 55559117) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
PubChem CID55559117
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CCCN(C(=O)c4cccs4)C3)sc2c1
InChIInChI=1S/C19H19N3O4S3/c1-29(25,26)13-6-7-14-16(10-13)28-19(20-14)21-17(23)12-4-2-8-22(11-12)18(24)15-5-3-9-27-15/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,20,21,23)
InChIKeySPRNIPJUXBCCDZ-UHFFFAOYSA-N
XLogP3.25
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557962
N-[4-(dimethylsulfamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55560044
1-(3,5-dimethylbenzoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46491452
N-(3,4-dichlorophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946658
1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90513773
N-[4-(diethylsulfamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946763
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46636011
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16825969
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
N'-(4,6-dimethylpyrimidin-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carbohydrazide
CID 46557972

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide (CID 55559117) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCN(C(=O)c4cccs4)C3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is SPRNIPJUXBCCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c1-29(25,26)13-6-7-14-16(10-13)28-19(20-14)21-17(23)12-4-2-8-22(11-12)18(24)15-5-3-9-27-15/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,20,21,23).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 55559117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).