N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C18H19N3O3S3 — CID 2549330

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1
InChIInChI=1S/C18H19N3O3S3/c1-12-19-15-5-4-14(11-16(15)26-12)20-18(22)13-6-8-21(9-7-13)27(23,24)17-3-2-10-25-17/h2-5,10-11,13H,6-9H2,1H3,(H,20,22)
InChIKeyMPKVGBHARGWCPR-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.71
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 2549330) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID2549330
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1
InChIInChI=1S/C18H19N3O3S3/c1-12-19-15-5-4-14(11-16(15)26-12)20-18(22)13-6-8-21(9-7-13)27(23,24)17-3-2-10-25-17/h2-5,10-11,13H,6-9H2,1H3,(H,20,22)
InChIKeyMPKVGBHARGWCPR-UHFFFAOYSA-N
XLogP3.71
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

FAAH inhibitor 1
CID 1190414
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 16830520
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)azetidine-3-carboxamide
CID 25187409
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
1-[(2-fluorobenzene)sulfonyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25188227
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)pyrrolidine-3-carboxamide
CID 25188503
4-(6-methyl-1,3-benzothiazol-2-yl)-N-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}aniline
CID 25188504
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188507
N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188508

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 2549330) is N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is MPKVGBHARGWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c1-12-19-15-5-4-14(11-16(15)26-12)20-18(22)13-6-8-21(9-7-13)27(23,24)17-3-2-10-25-17/h2-5,10-11,13H,6-9H2,1H3,(H,20,22).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2549330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).