N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C25H26N4O3S3 — CID 16830585

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C25H26N4O3S3/c1-17-8-9-18(2)23-22(17)27-25(34-23)29(16-20-6-3-4-12-26-20)24(30)19-10-13-28(14-11-19)35(31,32)21-7-5-15-33-21/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3
InChIKeyOLDXLTPCHXHBSI-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.00
Rot. Bonds6

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 16830585) has the molecular formula C25H26N4O3S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID16830585
Molecular FormulaC25H26N4O3S3
Molecular Weight526.71 g/mol
Exact Mass526.12
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C25H26N4O3S3/c1-17-8-9-18(2)23-22(17)27-25(34-23)29(16-20-6-3-4-12-26-20)24(30)19-10-13-28(14-11-19)35(31,32)21-7-5-15-33-21/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3
InChIKeyOLDXLTPCHXHBSI-UHFFFAOYSA-N
XLogP5.00
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43988397
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099959
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519391
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828089
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826201
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 16824120
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582215
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968168
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830828
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 16830585) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is OLDXLTPCHXHBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3/c1-17-8-9-18(2)23-22(17)27-25(34-23)29(16-20-6-3-4-12-26-20)24(30)19-10-13-28(14-11-19)35(31,32)21-7-5-15-33-21/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 526.71 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16830585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).