(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

C21H19N5OS — CID 51728576

IUPAC(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19N5OS/c27-20(22-13-19-25-24-18-11-5-6-12-26(18)19)14-7-1-2-8-15(14)21-23-16-9-3-4-10-17(16)28-21/h1-6,9-12,14-15H,7-8,13H2,(H,22,27)/t14-,15+/m1/s1
InChIKeyXEUONFRHWJIIAF-CABCVRRESA-N
MW389.48 g/mol
LogP3.71
Rot. Bonds4

About (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide

(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 51728576) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID51728576
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H19N5OS/c27-20(22-13-19-25-24-18-11-5-6-12-26(18)19)14-7-1-2-8-15(14)21-23-16-9-3-4-10-17(16)28-21/h1-6,9-12,14-15H,7-8,13H2,(H,22,27)/t14-,15+/m1/s1
InChIKeyXEUONFRHWJIIAF-CABCVRRESA-N
XLogP3.71
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
cis-(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365838

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 51728576) is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is O=C(NCc1nnc2ccccn12)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is XEUONFRHWJIIAF-CABCVRRESA-N. The full InChI is InChI=1S/C21H19N5OS/c27-20(22-13-19-25-24-18-11-5-6-12-26(18)19)14-7-1-2-8-15(14)21-23-16-9-3-4-10-17(16)28-21/h1-6,9-12,14-15H,7-8,13H2,(H,22,27)/t14-,15+/m1/s1.
What are the key properties of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 51728576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).