(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide

C16H15F3N2OS — CID 51934202

IUPAC(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)9-20-14(22)10-5-1-2-6-11(10)15-21-12-7-3-4-8-13(12)23-15/h1-4,7-8,10-11H,5-6,9H2,(H,20,22)/t10-,11+/m1/s1
InChIKeyVVUIEJHCCXJBGX-MNOVXSKESA-N
MW340.37 g/mol
LogP4.02
Rot. Bonds3

About (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide

(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 51934202) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
PubChem CID51934202
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)9-20-14(22)10-5-1-2-6-11(10)15-21-12-7-3-4-8-13(12)23-15/h1-4,7-8,10-11H,5-6,9H2,(H,20,22)/t10-,11+/m1/s1
InChIKeyVVUIEJHCCXJBGX-MNOVXSKESA-N
XLogP4.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
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-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 55617673
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204
6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 95934584

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide (CID 51934202) is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is VVUIEJHCCXJBGX-MNOVXSKESA-N. The full InChI is InChI=1S/C16H15F3N2OS/c17-16(18,19)9-20-14(22)10-5-1-2-6-11(10)15-21-12-7-3-4-8-13(12)23-15/h1-4,7-8,10-11H,5-6,9H2,(H,20,22)/t10-,11+/m1/s1.
What are the key properties of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide?
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 51934202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).