2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C25H25FN4O3S — CID 55592595

IUPAC2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)s2)cc1OC
InChIInChI=1S/C25H25FN4O3S/c1-14(20-13-27-30(16(20)3)19-9-7-18(26)8-10-19)28-24(31)23-15(2)29-25(34-23)17-6-11-21(32-4)22(12-17)33-5/h6-14H,1-5H3,(H,28,31)
InChIKeyDHHSXQMDXKDWAN-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.26
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55592595) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55592595
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)s2)cc1OC
InChIInChI=1S/C25H25FN4O3S/c1-14(20-13-27-30(16(20)3)19-9-7-18(26)8-10-19)28-24(31)23-15(2)29-25(34-23)17-6-11-21(32-4)22(12-17)33-5/h6-14H,1-5H3,(H,28,31)
InChIKeyDHHSXQMDXKDWAN-UHFFFAOYSA-N
XLogP5.26
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55592595) is 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NC(C)c3cnn(-c4ccc(F)cc4)c3C)s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DHHSXQMDXKDWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-14(20-13-27-30(16(20)3)19-9-7-18(26)8-10-19)28-24(31)23-15(2)29-25(34-23)17-6-11-21(32-4)22(12-17)33-5/h6-14H,1-5H3,(H,28,31).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).