2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C25H30N4O2S — CID 22634534

IUPAC2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CCC(C)CC4)sc3c2)c(C)c1
InChIInChI=1S/C25H30N4O2S/c1-14-5-8-19(9-6-14)26-24(31)29-25-27-20-10-7-18(13-21(20)32-25)23(30)28-22-16(3)11-15(2)12-17(22)4/h7,10-14,19H,5-6,8-9H2,1-4H3,(H,28,30)(H2,26,27,29,31)
InChIKeyPDRSHEFKGQJFRT-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.17
Rot. Bonds4

About 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634534) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634534
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CCC(C)CC4)sc3c2)c(C)c1
InChIInChI=1S/C25H30N4O2S/c1-14-5-8-19(9-6-14)26-24(31)29-25-27-20-10-7-18(13-21(20)32-25)23(30)28-22-16(3)11-15(2)12-17(22)4/h7,10-14,19H,5-6,8-9H2,1-4H3,(H,28,30)(H2,26,27,29,31)
InChIKeyPDRSHEFKGQJFRT-UHFFFAOYSA-N
XLogP6.17
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-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

1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634502
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634228
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 22634485
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634534) is 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CCC(C)CC4)sc3c2)c(C)c1.
What is the InChIKey of 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is PDRSHEFKGQJFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-14-5-8-19(9-6-14)26-24(31)29-25-27-20-10-7-18(13-21(20)32-25)23(30)28-22-16(3)11-15(2)12-17(22)4/h7,10-14,19H,5-6,8-9H2,1-4H3,(H,28,30)(H2,26,27,29,31).
What are the key properties of 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).