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

C25H26F2N2O4S — CID 67231590

IUPACN-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C25H26F2N2O4S/c1-14-28-23(24(34-14)17-8-18(26)11-19(27)9-17)25(31)29(12-15-4-5-15)13-20(30)16-6-7-21(32-2)22(10-16)33-3/h6-11,15,20,30H,4-5,12-13H2,1-3H3
InChIKeyPWWYVWVVXUHLEE-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.00
Rot. Bonds9

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

N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 67231590) has the molecular formula C25H26F2N2O4S and a molecular weight of 488.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID67231590
Molecular FormulaC25H26F2N2O4S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC NameN-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2cc(F)cc(F)c2)cc1OC
InChIInChI=1S/C25H26F2N2O4S/c1-14-28-23(24(34-14)17-8-18(26)11-19(27)9-17)25(31)29(12-15-4-5-15)13-20(30)16-6-7-21(32-2)22(10-16)33-3/h6-11,15,20,30H,4-5,12-13H2,1-3H3
InChIKeyPWWYVWVVXUHLEE-UHFFFAOYSA-N
XLogP5.00
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 67231590) is N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide is COc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(C)sc2-c2cc(F)cc(F)c2)cc1OC.
What is the InChIKey of N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is PWWYVWVVXUHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O4S/c1-14-28-23(24(34-14)17-8-18(26)11-19(27)9-17)25(31)29(12-15-4-5-15)13-20(30)16-6-7-21(32-2)22(10-16)33-3/h6-11,15,20,30H,4-5,12-13H2,1-3H3.
What are the key properties of N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(3,5-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67231590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).