trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

C19H18N2O2S — CID 95156605

IUPACtrans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-21(19-20-15-8-4-6-10-17(15)24-19)18(22)14-11-13(14)12-7-3-5-9-16(12)23-2/h3-10,13-14H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVYOBOOWCSCHZDG-UONOGXRCSA-N
MW338.43 g/mol
LogP4.07
Rot. Bonds4

About trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 95156605) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID95156605
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Nametrans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-21(19-20-15-8-4-6-10-17(15)24-19)18(22)14-11-13(14)12-7-3-5-9-16(12)23-2/h3-10,13-14H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVYOBOOWCSCHZDG-UONOGXRCSA-N
XLogP4.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxaspiro[2.4]heptane-2-carboxamide
CID 155948915
N-(1,3-benzothiazol-2-yl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 112840486
trans-(1R,2R)-2-(2-methoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 98767851
N-(1,3-benzothiazol-2-yl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 51333313
trans-(1R,2R)-N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 98760900
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 134054644

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (CID 95156605) is trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is COc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)c1nc2ccccc2s1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is VYOBOOWCSCHZDG-UONOGXRCSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-21(19-20-15-8-4-6-10-17(15)24-19)18(22)14-11-13(14)12-7-3-5-9-16(12)23-2/h3-10,13-14H,11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95156605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).