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

C22H22N2OS2 — CID 51934155

IUPAC(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCSc1ccccc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22N2OS2/c25-21(23-14-15-26-16-8-2-1-3-9-16)17-10-4-5-11-18(17)22-24-19-12-6-7-13-20(19)27-22/h1-9,12-13,17-18H,10-11,14-15H2,(H,23,25)/t17-,18+/m0/s1
InChIKeyTVKLHLJATLTOPH-ZWKOTPCHSA-N
MW394.57 g/mol
LogP5.25
Rot. Bonds6

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

(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 51934155) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
PubChem CID51934155
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCSc1ccccc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C22H22N2OS2/c25-21(23-14-15-26-16-8-2-1-3-9-16)17-10-4-5-11-18(17)22-24-19-12-6-7-13-20(19)27-22/h1-9,12-13,17-18H,10-11,14-15H2,(H,23,25)/t17-,18+/m0/s1
InChIKeyTVKLHLJATLTOPH-ZWKOTPCHSA-N
XLogP5.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
(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
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
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-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
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-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 55617673
(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
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide (CID 51934155) is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide is O=C(NCCSc1ccccc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is TVKLHLJATLTOPH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22N2OS2/c25-21(23-14-15-26-16-8-2-1-3-9-16)17-10-4-5-11-18(17)22-24-19-12-6-7-13-20(19)27-22/h1-9,12-13,17-18H,10-11,14-15H2,(H,23,25)/t17-,18+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide?
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 394.57 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 51934155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).