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

C19H9F5N4O4S — CID 118137007

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C19H9F5N4O4S/c20-18(21,22)30-9-3-1-2-8(4-9)16-25-12(7-33-16)15(29)28-17-26-10-5-13-14(6-11(10)27-17)32-19(23,24)31-13/h1-7H,(H2,26,27,28,29)
InChIKeyHZSJGYUWNBTDLU-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.16
Rot. Bonds4

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

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 118137007) has the molecular formula C19H9F5N4O4S and a molecular weight of 484.36 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID118137007
Molecular FormulaC19H9F5N4O4S
Molecular Weight484.36 g/mol
Exact Mass484.03
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C19H9F5N4O4S/c20-18(21,22)30-9-3-1-2-8(4-9)16-25-12(7-33-16)15(29)28-17-26-10-5-13-14(6-11(10)27-17)32-19(23,24)31-13/h1-7H,(H2,26,27,28,29)
InChIKeyHZSJGYUWNBTDLU-UHFFFAOYSA-N
XLogP5.16
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 118137007) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HZSJGYUWNBTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F5N4O4S/c20-18(21,22)30-9-3-1-2-8(4-9)16-25-12(7-33-16)15(29)28-17-26-10-5-13-14(6-11(10)27-17)32-19(23,24)31-13/h1-7H,(H2,26,27,28,29).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 484.36 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118137007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).