(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide

C24H25FN2O2S — CID 95782205

IUPAC(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@H](CO)Cc1ccccc1F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H25FN2O2S/c25-20-10-4-1-7-17(20)13-16(15-28)14-26-23(29)18-8-2-3-9-19(18)24-27-21-11-5-6-12-22(21)30-24/h1-7,10-12,16,18-19,28H,8-9,13-15H2,(H,26,29)/t16-,18-,19+/m1/s1
InChIKeyXDDKAAIMISTTAF-QRQLOZEOSA-N
MW424.54 g/mol
LogP4.45
Rot. Bonds7

About (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide

(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95782205) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
PubChem CID95782205
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@H](CO)Cc1ccccc1F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H25FN2O2S/c25-20-10-4-1-7-17(20)13-16(15-28)14-26-23(29)18-8-2-3-9-19(18)24-27-21-11-5-6-12-22(21)30-24/h1-7,10-12,16,18-19,28H,8-9,13-15H2,(H,26,29)/t16-,18-,19+/m1/s1
InChIKeyXDDKAAIMISTTAF-QRQLOZEOSA-N
XLogP4.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
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-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
(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-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide (CID 95782205) is (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide is O=C(NC[C@H](CO)Cc1ccccc1F)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XDDKAAIMISTTAF-QRQLOZEOSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c25-20-10-4-1-7-17(20)13-16(15-28)14-26-23(29)18-8-2-3-9-19(18)24-27-21-11-5-6-12-22(21)30-24/h1-7,10-12,16,18-19,28H,8-9,13-15H2,(H,26,29)/t16-,18-,19+/m1/s1.
What are the key properties of (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide?
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95782205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).