(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide

C20H18FN3OS — CID 95934584

IUPAC(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
SMILESO=C(NNc1ccc(F)cc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS/c21-13-9-11-14(12-10-13)23-24-19(25)15-5-1-2-6-16(15)20-22-17-7-3-4-8-18(17)26-20/h1-4,7-12,15-16,23H,5-6H2,(H,24,25)/t15-,16+/m0/s1
InChIKeySXRINNVTUHFAOS-JKSUJKDBSA-N
MW367.45 g/mol
LogP4.63
Rot. Bonds4

About (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide

(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide (PubChem CID 95934584) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide.

Molecular Properties

Compound Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
PubChem CID95934584
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
SMILESO=C(NNc1ccc(F)cc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS/c21-13-9-11-14(12-10-13)23-24-19(25)15-5-1-2-6-16(15)20-22-17-7-3-4-8-18(17)26-20/h1-4,7-12,15-16,23H,5-6H2,(H,24,25)/t15-,16+/m0/s1
InChIKeySXRINNVTUHFAOS-JKSUJKDBSA-N
XLogP4.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
CID 55565632
(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-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide
CID 55537167
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-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204
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-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
CID 55962248
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 95782205

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide?
The IUPAC name of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide (CID 95934584) is (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide.
What is the SMILES notation for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide?
The canonical SMILES for (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide is O=C(NNc1ccc(F)cc1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide?
The InChIKey is SXRINNVTUHFAOS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H18FN3OS/c21-13-9-11-14(12-10-13)23-24-19(25)15-5-1-2-6-16(15)20-22-17-7-3-4-8-18(17)26-20/h1-4,7-12,15-16,23H,5-6H2,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide?
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide has a molecular weight of 367.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 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'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide is sourced from PubChem (CID 95934584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).