N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

C26H27N3O3S3 — CID 16826543

IUPACN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C
InChIInChI=1S/C26H27N3O3S3/c1-18-13-14-22-24(19(18)2)27-26(34-22)28(17-20-9-4-3-5-10-20)25(30)21-11-6-7-15-29(21)35(31,32)23-12-8-16-33-23/h3-5,8-10,12-14,16,21H,6-7,11,15,17H2,1-2H3
InChIKeyPEWJOTUBSUYBMO-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.75
Rot. Bonds6

About N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 16826543) has the molecular formula C26H27N3O3S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
PubChem CID16826543
Molecular FormulaC26H27N3O3S3
Molecular Weight525.72 g/mol
Exact Mass525.12
IUPAC NameN-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C
InChIInChI=1S/C26H27N3O3S3/c1-18-13-14-22-24(19(18)2)27-26(34-22)28(17-20-9-4-3-5-10-20)25(30)21-11-6-7-15-29(21)35(31,32)23-12-8-16-33-23/h3-5,8-10,12-14,16,21H,6-7,11,15,17H2,1-2H3
InChIKeyPEWJOTUBSUYBMO-UHFFFAOYSA-N
XLogP5.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826586
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826561
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831811
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16831515
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828075
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 16826543) is N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is Cc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C.
What is the InChIKey of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is PEWJOTUBSUYBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3/c1-18-13-14-22-24(19(18)2)27-26(34-22)28(17-20-9-4-3-5-10-20)25(30)21-11-6-7-15-29(21)35(31,32)23-12-8-16-33-23/h3-5,8-10,12-14,16,21H,6-7,11,15,17H2,1-2H3.
What are the key properties of N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 16826543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).