N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide

C24H27N3OS — CID 59757109

IUPACN-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ncc([C@@H](c4ccccc4)N(C)C)s3)CC2)cc1C
InChIInChI=1S/C24H27N3OS/c1-16-10-11-19(14-17(16)2)24(12-13-24)22(28)26-23-25-15-20(29-23)21(27(3)4)18-8-6-5-7-9-18/h5-11,14-15,21H,12-13H2,1-4H3,(H,25,26,28)/t21-/m1/s1
InChIKeyLXRIQKKKCIKNRA-OAQYLSRUSA-N
MW405.57 g/mol
LogP5.08
Rot. Bonds6

About N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide

N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide (PubChem CID 59757109) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
PubChem CID59757109
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ncc([C@@H](c4ccccc4)N(C)C)s3)CC2)cc1C
InChIInChI=1S/C24H27N3OS/c1-16-10-11-19(14-17(16)2)24(12-13-24)22(28)26-23-25-15-20(29-23)21(27(3)4)18-8-6-5-7-9-18/h5-11,14-15,21H,12-13H2,1-4H3,(H,25,26,28)/t21-/m1/s1
InChIKeyLXRIQKKKCIKNRA-OAQYLSRUSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide (CID 59757109) is N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide is Cc1ccc(C2(C(=O)Nc3ncc([C@@H](c4ccccc4)N(C)C)s3)CC2)cc1C.
What is the InChIKey of N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide?
The InChIKey is LXRIQKKKCIKNRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16-10-11-19(14-17(16)2)24(12-13-24)22(28)26-23-25-15-20(29-23)21(27(3)4)18-8-6-5-7-9-18/h5-11,14-15,21H,12-13H2,1-4H3,(H,25,26,28)/t21-/m1/s1.
What are the key properties of N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide?
N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(R)-dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).