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

C24H25N3O4S3 — CID 16826586

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C
InChIInChI=1S/C24H25N3O4S3/c1-16-10-11-20-22(17(16)2)25-24(33-20)26(15-18-7-5-13-31-18)23(28)19-8-3-4-12-27(19)34(29,30)21-9-6-14-32-21/h5-7,9-11,13-14,19H,3-4,8,12,15H2,1-2H3
InChIKeyHXLRLXUNTZUBTN-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.34
Rot. Bonds6

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (PubChem CID 16826586) has the molecular formula C24H25N3O4S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
PubChem CID16826586
Molecular FormulaC24H25N3O4S3
Molecular Weight515.68 g/mol
Exact Mass515.10
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
SMILESCc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C
InChIInChI=1S/C24H25N3O4S3/c1-16-10-11-20-22(17(16)2)25-24(33-20)26(15-18-7-5-13-31-18)23(28)19-8-3-4-12-27(19)34(29,30)21-9-6-14-32-21/h5-7,9-11,13-14,19H,3-4,8,12,15H2,1-2H3
InChIKeyHXLRLXUNTZUBTN-UHFFFAOYSA-N
XLogP5.34
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826543
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44949199
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16939003
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 98158030
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 16830641
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 43999841
N-(furan-2-ylmethyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925120
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16828675

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide (CID 16826586) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is Cc1ccc2sc(N(Cc3ccco3)C(=O)C3CCCCN3S(=O)(=O)c3cccs3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is HXLRLXUNTZUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S3/c1-16-10-11-20-22(17(16)2)25-24(33-20)26(15-18-7-5-13-31-18)23(28)19-8-3-4-12-27(19)34(29,30)21-9-6-14-32-21/h5-7,9-11,13-14,19H,3-4,8,12,15H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 16826586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).