N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

C19H16FN5OS2 — CID 47048068

IUPACN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3csc(-c4cnn(C)c4)n3)s2)cc1F
InChIInChI=1S/C19H16FN5OS2/c1-11-3-4-12(6-15(11)20)5-14-8-21-19(28-14)24-17(26)16-10-27-18(23-16)13-7-22-25(2)9-13/h3-4,6-10H,5H2,1-2H3,(H,21,24,26)
InChIKeyWSSXWOKQENPMOL-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.29
Rot. Bonds5

About N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide

N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 47048068) has the molecular formula C19H16FN5OS2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID47048068
Molecular FormulaC19H16FN5OS2
Molecular Weight413.50 g/mol
Exact Mass413.08
IUPAC NameN-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cc2cnc(NC(=O)c3csc(-c4cnn(C)c4)n3)s2)cc1F
InChIInChI=1S/C19H16FN5OS2/c1-11-3-4-12(6-15(11)20)5-14-8-21-19(28-14)24-17(26)16-10-27-18(23-16)13-7-22-25(2)9-13/h3-4,6-10H,5H2,1-2H3,(H,21,24,26)
InChIKeyWSSXWOKQENPMOL-UHFFFAOYSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 47048068) is N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cc1ccc(Cc2cnc(NC(=O)c3csc(-c4cnn(C)c4)n3)s2)cc1F.
What is the InChIKey of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is WSSXWOKQENPMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS2/c1-11-3-4-12(6-15(11)20)5-14-8-21-19(28-14)24-17(26)16-10-27-18(23-16)13-7-22-25(2)9-13/h3-4,6-10H,5H2,1-2H3,(H,21,24,26).
What are the key properties of N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 47048068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).