N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide

C18H9F3N4O3S — CID 118117659

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H9F3N4O3S/c19-9-3-1-2-8(4-9)16-22-12(7-29-16)15(26)25-17-23-10-5-13-14(6-11(10)24-17)28-18(20,21)27-13/h1-7H,(H2,23,24,25,26)
InChIKeyKPMCOJMJTTZBSU-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.40
Rot. Bonds3

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 118117659) has the molecular formula C18H9F3N4O3S and a molecular weight of 418.36 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID118117659
Molecular FormulaC18H9F3N4O3S
Molecular Weight418.36 g/mol
Exact Mass418.03
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H9F3N4O3S/c19-9-3-1-2-8(4-9)16-22-12(7-29-16)15(26)25-17-23-10-5-13-14(6-11(10)24-17)28-18(20,21)27-13/h1-7H,(H2,23,24,25,26)
InChIKeyKPMCOJMJTTZBSU-UHFFFAOYSA-N
XLogP4.40
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 118117659) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(F)c2)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KPMCOJMJTTZBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N4O3S/c19-9-3-1-2-8(4-9)16-22-12(7-29-16)15(26)25-17-23-10-5-13-14(6-11(10)24-17)28-18(20,21)27-13/h1-7H,(H2,23,24,25,26).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 418.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(3-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118117659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).