2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide

C21H19Cl2N3O2S — CID 4609257

IUPAC2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C21H19Cl2N3O2S/c22-14-7-4-8-15(23)18(14)25-20(28)13-9-10-16-17(11-13)29-21(24-16)26-19(27)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,25,28)(H,24,26,27)
InChIKeyXTRXPJNCFVDPGZ-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.37
Rot. Bonds4

About 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide

2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 4609257) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID4609257
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C21H19Cl2N3O2S/c22-14-7-4-8-15(23)18(14)25-20(28)13-9-10-16-17(11-13)29-21(24-16)26-19(27)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,25,28)(H,24,26,27)
InChIKeyXTRXPJNCFVDPGZ-UHFFFAOYSA-N
XLogP6.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
2-benzamido-N-cyclohexyl-1,3-benzothiazole-6-carboxamide
CID 4159999
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide
CID 3135661
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-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
N-(2,6-dichlorophenyl)cyclohexanecarboxamide
CID 897145
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide (CID 4609257) is 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1c(Cl)cccc1Cl)c1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is XTRXPJNCFVDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c22-14-7-4-8-15(23)18(14)25-20(28)13-9-10-16-17(11-13)29-21(24-16)26-19(27)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,25,28)(H,24,26,27).
What are the key properties of 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide?
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4609257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).