N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide

C25H27N5O3S2 — CID 30460462

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCn3cccn3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H27N5O3S2/c1-19-7-9-21(10-8-19)35(32,33)29-15-11-20(12-16-29)24(31)30(18-17-28-14-4-13-26-28)25-27-22-5-2-3-6-23(22)34-25/h2-10,13-14,20H,11-12,15-18H2,1H3
InChIKeyYLNUKPDFTSAUKQ-UHFFFAOYSA-N
MW509.66 g/mol
LogP3.94
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide (PubChem CID 30460462) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
PubChem CID30460462
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCn3cccn3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H27N5O3S2/c1-19-7-9-21(10-8-19)35(32,33)29-15-11-20(12-16-29)24(31)30(18-17-28-14-4-13-26-28)25-27-22-5-2-3-6-23(22)34-25/h2-10,13-14,20H,11-12,15-18H2,1H3
InChIKeyYLNUKPDFTSAUKQ-UHFFFAOYSA-N
XLogP3.94
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30868363
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923602
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)cyclopropanecarboxamide
CID 30868374
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
N-benzyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16939078
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 16824120
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16863665
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831811
N-(1,3-benzothiazol-2-yl)-2-ethyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30460154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide (CID 30460462) is N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCn3cccn3)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is YLNUKPDFTSAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-19-7-9-21(10-8-19)35(32,33)29-15-11-20(12-16-29)24(31)30(18-17-28-14-4-13-26-28)25-27-22-5-2-3-6-23(22)34-25/h2-10,13-14,20H,11-12,15-18H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 509.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 30460462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).