N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C21H27N5O3S — CID 55726368

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)n(C(C)(C)C)n1
InChIInChI=1S/C21H27N5O3S/c1-14-12-18(26(23-14)21(2,3)4)22-20(27)15-8-7-11-25(13-15)19-16-9-5-6-10-17(16)30(28,29)24-19/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,22,27)
InChIKeyRADPGHADMQFAEL-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.75
Rot. Bonds2

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 55726368) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
PubChem CID55726368
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)n(C(C)(C)C)n1
InChIInChI=1S/C21H27N5O3S/c1-14-12-18(26(23-14)21(2,3)4)22-20(27)15-8-7-11-25(13-15)19-16-9-5-6-10-17(16)30(28,29)24-19/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,22,27)
InChIKeyRADPGHADMQFAEL-UHFFFAOYSA-N
XLogP2.75
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 56518419
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-iodophenyl)piperidine-3-carboxamide
CID 43033294
N-(3-bromophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033280
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 55726368) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)n(C(C)(C)C)n1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The InChIKey is RADPGHADMQFAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-12-18(26(23-14)21(2,3)4)22-20(27)15-8-7-11-25(13-15)19-16-9-5-6-10-17(16)30(28,29)24-19/h5-6,9-10,12,15H,7-8,11,13H2,1-4H3,(H,22,27).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 55726368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).