N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

C25H20ClN3O2S — CID 54133327

IUPACN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C25H20ClN3O2S/c1-14-6-5-9-19(26)22(14)28-23(30)16-10-11-20-21(12-16)32-25(27-20)29-24(31)18-13-17(18)15-7-3-2-4-8-15/h2-12,17-18H,13H2,1H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1
InChIKeyNVXBXEICHMKNPN-ZWKOTPCHSA-N
MW461.97 g/mol
LogP6.25
Rot. Bonds5

About N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 54133327) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID54133327
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C25H20ClN3O2S/c1-14-6-5-9-19(26)22(14)28-23(30)16-10-11-20-21(12-16)32-25(27-20)29-24(31)18-13-17(18)15-7-3-2-4-8-15/h2-12,17-18H,13H2,1H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1
InChIKeyNVXBXEICHMKNPN-ZWKOTPCHSA-N
XLogP6.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634533
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
N-(2-chloro-6-methylphenyl)-2-[[(1S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]carbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 56984772
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 22634485
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
methyl 4-[[[6-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoate
CID 54500440

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide (CID 54133327) is N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is NVXBXEICHMKNPN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-14-6-5-9-19(26)22(14)28-23(30)16-10-11-20-21(12-16)32-25(27-20)29-24(31)18-13-17(18)15-7-3-2-4-8-15/h2-12,17-18H,13H2,1H3,(H,28,30)(H,27,29,31)/t17-,18+/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 6.25, 5 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-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 54133327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).