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

C18H13F2N5OS2 — CID 78886723

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3ncc(Cc4ccc(F)c(F)c4)s3)cs2)cn1
InChIInChI=1S/C18H13F2N5OS2/c1-25-8-11(6-22-25)17-23-15(9-27-17)16(26)24-18-21-7-12(28-18)4-10-2-3-13(19)14(20)5-10/h2-3,5-9H,4H2,1H3,(H,21,24,26)
InChIKeyAVXFGXFHTVIGPZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.12
Rot. Bonds5

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

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 78886723) has the molecular formula C18H13F2N5OS2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID78886723
Molecular FormulaC18H13F2N5OS2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)Nc3ncc(Cc4ccc(F)c(F)c4)s3)cs2)cn1
InChIInChI=1S/C18H13F2N5OS2/c1-25-8-11(6-22-25)17-23-15(9-27-17)16(26)24-18-21-7-12(28-18)4-10-2-3-13(19)14(20)5-10/h2-3,5-9H,4H2,1H3,(H,21,24,26)
InChIKeyAVXFGXFHTVIGPZ-UHFFFAOYSA-N
XLogP4.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 78886723) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)Nc3ncc(Cc4ccc(F)c(F)c4)s3)cs2)cn1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is AVXFGXFHTVIGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS2/c1-25-8-11(6-22-25)17-23-15(9-27-17)16(26)24-18-21-7-12(28-18)4-10-2-3-13(19)14(20)5-10/h2-3,5-9H,4H2,1H3,(H,21,24,26).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).