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

C26H22F2N6O5S — CID 158190895

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 158190895) has the molecular formula C26H22F2N6O5S and a molecular weight of 568.56 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 158190895
• Molecular Formula: C26H22F2N6O5S
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.13
• IUPAC Name: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1cc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-n2c(=O)n(CCN3CCOCC3)c3ccccc32)n1
• InChI: InChI=1S/C26H22F2N6O5S/c27-26(28)38-20-11-15-12-22(29-16(15)13-21(20)39-26)31-23(35)17-14-40-24(30-17)34-19-4-2-1-3-18(19)33(25(34)36)6-5-32-7-9-37-10-8-32/h1-4,11-14,29H,5-10H2,(H,31,35)
• InChIKey: DTQSFKPQVHHUBA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide (CID 158190895) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-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]indol-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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1cc2cc3c(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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is DTQSFKPQVHHUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O5S/c27-26(28)38-20-11-15-12-22(29-16(15)13-21(20)39-26)31-23(35)17-14-40-24(30-17)34-19-4-2-1-3-18(19)33(25(34)36)6-5-32-7-9-37-10-8-32/h1-4,11-14,29H,5-10H2,(H,31,35).

What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-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]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]indol-6-yl)-2-[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158190895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).