N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide

C26H29FN2O4S — CID 67231121

IUPACN-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(F)c2)cc1OC
InChIInChI=1S/C26H29FN2O4S/c1-15-5-8-19(11-20(15)27)25-24(28-16(2)34-25)26(31)29(13-17-6-7-17)14-21(30)18-9-10-22(32-3)23(12-18)33-4/h5,8-12,17,21,30H,6-7,13-14H2,1-4H3
InChIKeyCGOUKLFCVQGLGF-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.17
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide

N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 67231121) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID67231121
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC NameN-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(F)c2)cc1OC
InChIInChI=1S/C26H29FN2O4S/c1-15-5-8-19(11-20(15)27)25-24(28-16(2)34-25)26(31)29(13-17-6-7-17)14-21(30)18-9-10-22(32-3)23(12-18)33-4/h5,8-12,17,21,30H,6-7,13-14H2,1-4H3
InChIKeyCGOUKLFCVQGLGF-UHFFFAOYSA-N
XLogP5.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 67231121) is N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(F)c2)cc1OC.
What is the InChIKey of N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is CGOUKLFCVQGLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c1-15-5-8-19(11-20(15)27)25-24(28-16(2)34-25)26(31)29(13-17-6-7-17)14-21(30)18-9-10-22(32-3)23(12-18)33-4/h5,8-12,17,21,30H,6-7,13-14H2,1-4H3.
What are the key properties of N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).