1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide

C19H14F3N5O2S2 — CID 162757506

IUPAC1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1nc(CNC(=O)c2ccn(C)n2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C19H14F3N5O2S2/c1-8-17(31-13(24-8)6-23-18(29)11-3-4-27(2)26-11)12-7-30-19(25-12)9-5-10(20)16(28)15(22)14(9)21/h3-5,7,28H,6H2,1-2H3,(H,23,29)
InChIKeyGFDCHEQNBGBQAR-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.03
Rot. Bonds5

About 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide

1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 162757506) has the molecular formula C19H14F3N5O2S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID162757506
Molecular FormulaC19H14F3N5O2S2
Molecular Weight465.48 g/mol
Exact Mass465.05
IUPAC Name1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1nc(CNC(=O)c2ccn(C)n2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C19H14F3N5O2S2/c1-8-17(31-13(24-8)6-23-18(29)11-3-4-27(2)26-11)12-7-30-19(25-12)9-5-10(20)16(28)15(22)14(9)21/h3-5,7,28H,6H2,1-2H3,(H,23,29)
InChIKeyGFDCHEQNBGBQAR-UHFFFAOYSA-N
XLogP4.03
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide (CID 162757506) is 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide is Cc1nc(CNC(=O)c2ccn(C)n2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is GFDCHEQNBGBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S2/c1-8-17(31-13(24-8)6-23-18(29)11-3-4-27(2)26-11)12-7-30-19(25-12)9-5-10(20)16(28)15(22)14(9)21/h3-5,7,28H,6H2,1-2H3,(H,23,29).
What are the key properties of 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide?
1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 162757506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).