N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide

C21H22ClN3O2S — CID 22634194

IUPACN-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCCCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C21H22ClN3O2S/c1-3-4-5-9-18(26)24-21-23-16-11-10-14(12-17(16)28-21)20(27)25-19-13(2)7-6-8-15(19)22/h6-8,10-12H,3-5,9H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeySBJVTGKOJYSGRD-UHFFFAOYSA-N
MW415.95 g/mol
LogP6.03
Rot. Bonds7

About N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634194) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID22634194
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCCCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1
InChIInChI=1S/C21H22ClN3O2S/c1-3-4-5-9-18(26)24-21-23-16-11-10-14(12-17(16)28-21)20(27)25-19-13(2)7-6-8-15(19)22/h6-8,10-12H,3-5,9H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeySBJVTGKOJYSGRD-UHFFFAOYSA-N
XLogP6.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634420
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634519

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide (CID 22634194) is N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide is CCCCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SBJVTGKOJYSGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-4-5-9-18(26)24-21-23-16-11-10-14(12-17(16)28-21)20(27)25-19-13(2)7-6-8-15(19)22/h6-8,10-12H,3-5,9H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).