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

C20H12F2N4O5S — CID 72720709

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H12F2N4O5S/c21-20(22)30-15-6-10-11(7-16(15)31-20)25-19(24-10)26-17(27)12-8-32-18(23-12)9-1-2-13-14(5-9)29-4-3-28-13/h1-2,5-8H,3-4H2,(H2,24,25,26,27)
InChIKeyGEUKTMSRFGJPPF-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.03
Rot. Bonds3

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

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 72720709) has the molecular formula C20H12F2N4O5S and a molecular weight of 458.40 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID72720709
Molecular FormulaC20H12F2N4O5S
Molecular Weight458.40 g/mol
Exact Mass458.05
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C20H12F2N4O5S/c21-20(22)30-15-6-10-11(7-16(15)31-20)25-19(24-10)26-17(27)12-8-32-18(23-12)9-1-2-13-14(5-9)29-4-3-28-13/h1-2,5-8H,3-4H2,(H2,24,25,26,27)
InChIKeyGEUKTMSRFGJPPF-UHFFFAOYSA-N
XLogP4.03
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide (CID 72720709) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GEUKTMSRFGJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O5S/c21-20(22)30-15-6-10-11(7-16(15)31-20)25-19(24-10)26-17(27)12-8-32-18(23-12)9-1-2-13-14(5-9)29-4-3-28-13/h1-2,5-8H,3-4H2,(H2,24,25,26,27).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72720709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).