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

C24H23ClN4O3S3 — CID 43988397

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C24H23ClN4O3S3/c1-16-13-18(25)14-20-22(16)27-24(34-20)29(15-19-5-2-3-9-26-19)23(30)17-7-10-28(11-8-17)35(31,32)21-6-4-12-33-21/h2-6,9,12-14,17H,7-8,10-11,15H2,1H3
InChIKeyLOIZMCJXRIKBRS-UHFFFAOYSA-N
MW547.13 g/mol
LogP5.35
Rot. Bonds6

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 43988397) has the molecular formula C24H23ClN4O3S3 and a molecular weight of 547.13 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID43988397
Molecular FormulaC24H23ClN4O3S3
Molecular Weight547.13 g/mol
Exact Mass546.06
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C24H23ClN4O3S3/c1-16-13-18(25)14-20-22(16)27-24(34-20)29(15-19-5-2-3-9-26-19)23(30)17-7-10-28(11-8-17)35(31,32)21-6-4-12-33-21/h2-6,9,12-14,17H,7-8,10-11,15H2,1H3
InChIKeyLOIZMCJXRIKBRS-UHFFFAOYSA-N
XLogP5.35
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.13
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830585
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968168
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 43987674
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 43987846
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16830967
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826201
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41099959
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 16824120

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 43988397) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is LOIZMCJXRIKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S3/c1-16-13-18(25)14-20-22(16)27-24(34-20)29(15-19-5-2-3-9-26-19)23(30)17-7-10-28(11-8-17)35(31,32)21-6-4-12-33-21/h2-6,9,12-14,17H,7-8,10-11,15H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 547.13 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43988397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).