2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C18H10F2N4O3S — CID 88946420

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc4c(c3)OC(F)(F)O4)nc12
InChIInChI=1S/C18H10F2N4O3S/c19-18(20)26-12-5-4-9(8-13(12)27-18)15-22-11-3-1-2-10(14(11)23-15)16(25)24-17-21-6-7-28-17/h1-8H,(H,22,23)(H,21,24,25)
InChIKeyXWBFCJAFWZDORB-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.26
Rot. Bonds3

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 88946420) has the molecular formula C18H10F2N4O3S and a molecular weight of 400.37 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID88946420
Molecular FormulaC18H10F2N4O3S
Molecular Weight400.37 g/mol
Exact Mass400.04
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc4c(c3)OC(F)(F)O4)nc12
InChIInChI=1S/C18H10F2N4O3S/c19-18(20)26-12-5-4-9(8-13(12)27-18)15-22-11-3-1-2-10(14(11)23-15)16(25)24-17-21-6-7-28-17/h1-8H,(H,22,23)(H,21,24,25)
InChIKeyXWBFCJAFWZDORB-UHFFFAOYSA-N
XLogP4.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 88946420) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc4c(c3)OC(F)(F)O4)nc12.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is XWBFCJAFWZDORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N4O3S/c19-18(20)26-12-5-4-9(8-13(12)27-18)15-22-11-3-1-2-10(14(11)23-15)16(25)24-17-21-6-7-28-17/h1-8H,(H,22,23)(H,21,24,25).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 400.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 88946420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).