3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide

C21H20ClN3O2S — CID 46328690

IUPAC3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
SMILESO=C(Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O2S/c22-15-8-4-7-14(11-15)20(27)23-16-9-10-18-17(12-16)24-21(28-18)25-19(26)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,23,27)(H,24,25,26)
InChIKeyONGCOHVZCGMKQC-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.72
Rot. Bonds4

About 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide

3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 46328690) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
PubChem CID46328690
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
SMILESO=C(Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O2S/c22-15-8-4-7-14(11-15)20(27)23-16-9-10-18-17(12-16)24-21(28-18)25-19(26)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,23,27)(H,24,25,26)
InChIKeyONGCOHVZCGMKQC-UHFFFAOYSA-N
XLogP5.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-5-yl)-3-chlorobenzamide
CID 46328625
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-3-chlorobenzamide
CID 50881984
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385418
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20973278
N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 92870639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide (CID 46328690) is 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide is O=C(Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is ONGCOHVZCGMKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-15-8-4-7-14(11-15)20(27)23-16-9-10-18-17(12-16)24-21(28-18)25-19(26)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,23,27)(H,24,25,26).
What are the key properties of 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide?
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 413.93 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 46328690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).