N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide

C20H20N2OS — CID 174430959

IUPACN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cc(C)cc(-c2ccc3nc(NC(=O)C4(C)CC4)sc3c2)c1
InChIInChI=1S/C20H20N2OS/c1-12-8-13(2)10-15(9-12)14-4-5-16-17(11-14)24-19(21-16)22-18(23)20(3)6-7-20/h4-5,8-11H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyZHGTUVBKPYMMDD-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.32
Rot. Bonds3

About N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide

N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide (PubChem CID 174430959) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide
PubChem CID174430959
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC NameN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide
SMILESCc1cc(C)cc(-c2ccc3nc(NC(=O)C4(C)CC4)sc3c2)c1
InChIInChI=1S/C20H20N2OS/c1-12-8-13(2)10-15(9-12)14-4-5-16-17(11-14)24-19(21-16)22-18(23)20(3)6-7-20/h4-5,8-11H,6-7H2,1-3H3,(H,21,22,23)
InChIKeyZHGTUVBKPYMMDD-UHFFFAOYSA-N
XLogP5.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 174431024
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876
1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 80592716
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
N-(1,3-benzothiazol-2-yl)-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 60564426
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943598
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpiperidine-2-carboxamide
CID 104596064

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide (CID 174430959) is N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide is Cc1cc(C)cc(-c2ccc3nc(NC(=O)C4(C)CC4)sc3c2)c1.
What is the InChIKey of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is ZHGTUVBKPYMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-12-8-13(2)10-15(9-12)14-4-5-16-17(11-14)24-19(21-16)22-18(23)20(3)6-7-20/h4-5,8-11H,6-7H2,1-3H3,(H,21,22,23).
What are the key properties of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide?
N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 174430959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).