N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H22N2OS — CID 113203066

IUPACN-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1
InChIInChI=1S/C22H22N2OS/c1-14-10-15(2)12-18(11-14)23-21(25)17-8-9-19-20(13-17)26-22(24-19)16-6-4-3-5-7-16/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,23,25)
InChIKeyZOAPAFLDDIRDSV-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.17
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203066) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203066
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC NameN-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1
InChIInChI=1S/C22H22N2OS/c1-14-10-15(2)12-18(11-14)23-21(25)17-8-9-19-20(13-17)26-22(24-19)16-6-4-3-5-7-16/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,23,25)
InChIKeyZOAPAFLDDIRDSV-UHFFFAOYSA-N
XLogP5.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203078
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
N-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203522
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203510
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203066) is N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is Cc1cc(C)cc(NC(=O)C2CCc3nc(-c4ccccc4)sc3C2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZOAPAFLDDIRDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-14-10-15(2)12-18(11-14)23-21(25)17-8-9-19-20(13-17)26-22(24-19)16-6-4-3-5-7-16/h3-7,10-12,17H,8-9,13H2,1-2H3,(H,23,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 362.50 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).