trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide

C18H16N2OS — CID 742465

IUPACtrans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C18H16N2OS/c1-11-7-8-15-16(9-11)22-18(19-15)20-17(21)14-10-13(14)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,19,20,21)/t13-,14+/m0/s1
InChIKeyNESIPWZEOBVNIT-UONOGXRCSA-N
MW308.41 g/mol
LogP4.35
Rot. Bonds3

About trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 742465) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
PubChem CID742465
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Nametrans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C18H16N2OS/c1-11-7-8-15-16(9-11)22-18(19-15)20-17(21)14-10-13(14)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,19,20,21)/t13-,14+/m0/s1
InChIKeyNESIPWZEOBVNIT-UONOGXRCSA-N
XLogP4.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 54133327
N-(2-chloro-6-methylphenyl)-2-[[2-(4-phenylphenyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634300
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082
cis-(1R,2S)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 35760812
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 79142019
(3R,4S)-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917566
N-[6-(3,5-dimethylphenyl)-1,3-benzothiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 174431024
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
2-(4-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 139582805
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide (CID 742465) is trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1.
What is the InChIKey of trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is NESIPWZEOBVNIT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-11-7-8-15-16(9-11)22-18(19-15)20-17(21)14-10-13(14)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,19,20,21)/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 308.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).