N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide

C18H13F2N5OS2 — CID 69401854

IUPACN-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCc1nc(-c2nn(-c3csc(C)n3)cc2NC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C18H13F2N5OS2/c1-9-21-14(7-27-9)17-13(6-25(24-17)15-8-28-10(2)22-15)23-18(26)16-11(19)4-3-5-12(16)20/h3-8H,1-2H3,(H,23,26)
InChIKeyZXJHWAQICQTRKG-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.60
Rot. Bonds4

About N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide

N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide (PubChem CID 69401854) has the molecular formula C18H13F2N5OS2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide
PubChem CID69401854
Molecular FormulaC18H13F2N5OS2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC NameN-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCc1nc(-c2nn(-c3csc(C)n3)cc2NC(=O)c2c(F)cccc2F)cs1
InChIInChI=1S/C18H13F2N5OS2/c1-9-21-14(7-27-9)17-13(6-25(24-17)15-8-28-10(2)22-15)23-18(26)16-11(19)4-3-5-12(16)20/h3-8H,1-2H3,(H,23,26)
InChIKeyZXJHWAQICQTRKG-UHFFFAOYSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide (CID 69401854) is N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide is Cc1nc(-c2nn(-c3csc(C)n3)cc2NC(=O)c2c(F)cccc2F)cs1.
What is the InChIKey of N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide?
The InChIKey is ZXJHWAQICQTRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS2/c1-9-21-14(7-27-9)17-13(6-25(24-17)15-8-28-10(2)22-15)23-18(26)16-11(19)4-3-5-12(16)20/h3-8H,1-2H3,(H,23,26).
What are the key properties of N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide?
N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide has a molecular weight of 417.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(2-methyl-1,3-thiazol-4-yl)pyrazol-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 69401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).