(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide

C20H19Cl2N3OS — CID 100778359

IUPAC(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc2sncc2c1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H19Cl2N3OS/c21-17-4-1-5-18(22)16(17)12-25-8-2-3-13(11-25)20(26)24-15-6-7-19-14(9-15)10-23-27-19/h1,4-7,9-10,13H,2-3,8,11-12H2,(H,24,26)/t13-/m1/s1
InChIKeyXLGRGVZOUFTZIQ-CYBMUJFWSA-N
MW420.37 g/mol
LogP5.45
Rot. Bonds4

About (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide

(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 100778359) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID100778359
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc2sncc2c1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H19Cl2N3OS/c21-17-4-1-5-18(22)16(17)12-25-8-2-3-13(11-25)20(26)24-15-6-7-19-14(9-15)10-23-27-19/h1,4-7,9-10,13H,2-3,8,11-12H2,(H,24,26)/t13-/m1/s1
InChIKeyXLGRGVZOUFTZIQ-CYBMUJFWSA-N
XLogP5.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,2-benzothiazol-5-yl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 100777636
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490450
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
1-[(2,6-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919691
N-(4-bromo-3-methylphenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43922058
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
N-(1,2-benzothiazol-5-yl)cyclohexanecarboxamide
CID 99825276
1-[(2-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925064
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925169
(3R)-N-(2-chlorophenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490507
1-[(2,6-dichlorophenyl)methyl]-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43925323
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide (CID 100778359) is (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide is O=C(Nc1ccc2sncc2c1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is XLGRGVZOUFTZIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c21-17-4-1-5-18(22)16(17)12-25-8-2-3-13(11-25)20(26)24-15-6-7-19-14(9-15)10-23-27-19/h1,4-7,9-10,13H,2-3,8,11-12H2,(H,24,26)/t13-/m1/s1.
What are the key properties of (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide?
(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 100778359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).