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

C25H21F2N7O5S — CID 118117592

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

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118117592) has the molecular formula C25H21F2N7O5S and a molecular weight of 569.55 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118117592
• Molecular Formula: C25H21F2N7O5S
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.13
• IUPAC Name: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-n2c(=O)n(CCN3CCOCC3)c3ccccc32)n1
• InChI: InChI=1S/C25H21F2N7O5S/c26-25(27)38-19-11-14-15(12-20(19)39-25)29-22(28-14)31-21(35)16-13-40-23(30-16)34-18-4-2-1-3-17(18)33(24(34)36)6-5-32-7-9-37-10-8-32/h1-4,11-13H,5-10H2,(H2,28,29,31,35)
• InChIKey: PPTRXUJMJBPORX-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 128.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-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-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide (CID 118117592) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-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-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-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-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-n2c(=O)n(CCN3CCOCC3)c3ccccc32)n1.

What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is PPTRXUJMJBPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O5S/c26-25(27)38-19-11-14-15(12-20(19)39-25)29-22(28-14)31-21(35)16-13-40-23(30-16)34-18-4-2-1-3-17(18)33(24(34)36)6-5-32-7-9-37-10-8-32/h1-4,11-13H,5-10H2,(H2,28,29,31,35).

What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide?

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).