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

C23H26N4O2S — CID 46385413

IUPACN-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1
InChIInChI=1S/C23H26N4O2S/c1-14-10-15(2)12-18(11-14)25-22(29)24-17-8-9-20-19(13-17)26-23(30-20)27-21(28)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28)
InChIKeyYAIUEYPOMPGTLN-UHFFFAOYSA-N
MW422.55 g/mol
LogP6.08
Rot. Bonds4

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

N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 46385413) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID46385413
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCc1cc(C)cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1
InChIInChI=1S/C23H26N4O2S/c1-14-10-15(2)12-18(11-14)25-22(29)24-17-8-9-20-19(13-17)26-23(30-20)27-21(28)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28)
InChIKeyYAIUEYPOMPGTLN-UHFFFAOYSA-N
XLogP6.08
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385418
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
N-[5-(oxolan-2-ylmethylcarbamoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20973278
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20971965
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 92870639
N-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46379237
N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328732

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 46385413) is N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is Cc1cc(C)cc(NC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1.
What is the InChIKey of N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is YAIUEYPOMPGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-10-15(2)12-18(11-14)25-22(29)24-17-8-9-20-19(13-17)26-23(30-20)27-21(28)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 422.55 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46385413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).