N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C22H24N4O2S — CID 46385418

IUPACN-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCc1ccccc1NC(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C22H24N4O2S/c1-14-7-5-6-10-17(14)24-21(28)23-16-11-12-19-18(13-16)25-22(29-19)26-20(27)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3,(H2,23,24,28)(H,25,26,27)
InChIKeyXZABETDLLLTCST-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.77
Rot. Bonds4

About N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 46385418) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID46385418
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCc1ccccc1NC(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C22H24N4O2S/c1-14-7-5-6-10-17(14)24-21(28)23-16-11-12-19-18(13-16)25-22(29-19)26-20(27)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3,(H2,23,24,28)(H,25,26,27)
InChIKeyXZABETDLLLTCST-UHFFFAOYSA-N
XLogP5.77
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 92870639
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20973278
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
N-[5-[(2,3-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46385355
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20971965
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 46385418) is N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is Cc1ccccc1NC(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1.
What is the InChIKey of N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is XZABETDLLLTCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-7-5-6-10-17(14)24-21(28)23-16-11-12-19-18(13-16)25-22(29-19)26-20(27)15-8-3-2-4-9-15/h5-7,10-13,15H,2-4,8-9H2,1H3,(H2,23,24,28)(H,25,26,27).
What are the key properties of N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 408.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46385418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).