N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H26N2OS — CID 113203000

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCc2nc(-c3ccccc3)sc2C1
InChIInChI=1S/C22H26N2OS/c25-21(23-14-13-16-7-3-1-4-8-16)18-11-12-19-20(15-18)26-22(24-19)17-9-5-2-6-10-17/h2,5-7,9-10,18H,1,3-4,8,11-15H2,(H,23,25)
InChIKeyNEQWZMLSOQFOKB-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.92
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203000) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203000
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCc2nc(-c3ccccc3)sc2C1
InChIInChI=1S/C22H26N2OS/c25-21(23-14-13-16-7-3-1-4-8-16)18-11-12-19-20(15-18)26-22(24-19)17-9-5-2-6-10-17/h2,5-7,9-10,18H,1,3-4,8,11-15H2,(H,23,25)
InChIKeyNEQWZMLSOQFOKB-UHFFFAOYSA-N
XLogP4.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.92
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

N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-(2-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203155
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203301
N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203432
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203000) is N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCCC1=CCCCC1)C1CCc2nc(-c3ccccc3)sc2C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is NEQWZMLSOQFOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-21(23-14-13-16-7-3-1-4-8-16)18-11-12-19-20(15-18)26-22(24-19)17-9-5-2-6-10-17/h2,5-7,9-10,18H,1,3-4,8,11-15H2,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).