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

C20H20N2OS — CID 174431024

IUPACN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(C)cc(-c2ccc3nc(NC(=O)C4CC4C)sc3c2)c1
InChIInChI=1S/C20H20N2OS/c1-11-6-12(2)8-15(7-11)14-4-5-17-18(10-14)24-20(21-17)22-19(23)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,22,23)
InChIKeyMEZLAOFYCGAWSL-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.17
Rot. Bonds3

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

N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 174431024) 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]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID174431024
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC NameN-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1cc(C)cc(-c2ccc3nc(NC(=O)C4CC4C)sc3c2)c1
InChIInChI=1S/C20H20N2OS/c1-11-6-12(2)8-15(7-11)14-4-5-17-18(10-14)24-20(21-17)22-19(23)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,22,23)
InChIKeyMEZLAOFYCGAWSL-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-1-methylcyclopropane-1-carboxamide
CID 174430959
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504650
2-fluoro-N-[6-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide (CID 174431024) is N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide is Cc1cc(C)cc(-c2ccc3nc(NC(=O)C4CC4C)sc3c2)c1.
What is the InChIKey of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is MEZLAOFYCGAWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-11-6-12(2)8-15(7-11)14-4-5-17-18(10-14)24-20(21-17)22-19(23)16-9-13(16)3/h4-8,10,13,16H,9H2,1-3H3,(H,21,22,23).
What are the key properties of N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 5.17, 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]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 174431024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).