(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide

C20H21N3O4S — CID 8897495

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c(O)c1
InChIInChI=1S/C20H21N3O4S/c1-13-8-9-16(17(24)11-13)21-20(25)14-5-4-10-23(12-14)19-15-6-2-3-7-18(15)28(26,27)22-19/h2-3,6-9,11,14,24H,4-5,10,12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyRMSJAHXGHGDDJJ-AWEZNQCLSA-N
MW399.47 g/mol
LogP2.50
Rot. Bonds2

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide (PubChem CID 8897495) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
PubChem CID8897495
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c(O)c1
InChIInChI=1S/C20H21N3O4S/c1-13-8-9-16(17(24)11-13)21-20(25)14-5-4-10-23(12-14)19-15-6-2-3-7-18(15)28(26,27)22-19/h2-3,6-9,11,14,24H,4-5,10,12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyRMSJAHXGHGDDJJ-AWEZNQCLSA-N
XLogP2.50
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methyl-2-propoxyphenyl)piperidine-3-carboxamide
CID 55901591
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-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
N-(2,4-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806541
(3R)-N-(3,5-difluorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 26003328
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
(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
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide (CID 8897495) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c(O)c1.
What is the InChIKey of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is RMSJAHXGHGDDJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-8-9-16(17(24)11-13)21-20(25)14-5-4-10-23(12-14)19-15-6-2-3-7-18(15)28(26,27)22-19/h2-3,6-9,11,14,24H,4-5,10,12H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 8897495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).