6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide

C22H21F3N4OS — CID 55617673

IUPAC6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)14-9-10-19(28-13-14)26-11-12-27-20(30)15-5-1-2-6-16(15)21-29-17-7-3-4-8-18(17)31-21/h1-4,7-10,13,15-16H,5-6,11-12H2,(H,26,28)(H,27,30)
InChIKeyJZYQDDZGIKRLIA-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.99
Rot. Bonds6

About 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 55617673) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID55617673
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cn1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C22H21F3N4OS/c23-22(24,25)14-9-10-19(28-13-14)26-11-12-27-20(30)15-5-1-2-6-16(15)21-29-17-7-3-4-8-18(17)31-21/h1-4,7-10,13,15-16H,5-6,11-12H2,(H,26,28)(H,27,30)
InChIKeyJZYQDDZGIKRLIA-UHFFFAOYSA-N
XLogP4.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
2-[3-(trifluoromethyl)phenyl]-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclopropane-1-carboxamide
CID 86935010
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 95782205
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
CID 55565632
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide (CID 55617673) is 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCNc1ccc(C(F)(F)F)cn1)C1CC=CCC1c1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is JZYQDDZGIKRLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c23-22(24,25)14-9-10-19(28-13-14)26-11-12-27-20(30)15-5-1-2-6-16(15)21-29-17-7-3-4-8-18(17)31-21/h1-4,7-10,13,15-16H,5-6,11-12H2,(H,26,28)(H,27,30).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55617673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).