N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide

C58H45F3N8O9S4 — CID 88920006

About N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide

N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 88920006) has the molecular formula C58H45F3N8O9S4 and a molecular weight of 1183.31 g/mol. Its IUPAC name is N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 88920006
• Molecular Formula: C58H45F3N8O9S4
• Molecular Weight: 1183.31 g/mol
• Exact Mass: 1182.21
• IUPAC Name: N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1cc(F)cc(S(=O)(=O)c2ccc(CN(Cc3ccc(S(=O)(=O)c4cccc5c4cnn5C)cc3)C(=O)c3ccc4ncsc4c3)cc2)c1.O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1)c1cnc2nccn2c1
• InChI: InChI=1S/C37H29FN4O5S3.C21H16F2N4O4S/c1-24-16-28(38)19-31(17-24)49(44,45)29-11-6-25(7-12-29)21-42(37(43)27-10-15-33-35(18-27)48-23-39-33)22-26-8-13-30(14-9-26)50(46,47)36-5-3-4-34-32(36)20-40-41(34)2;22-20(23)31-16-2-1-3-18(10-16)32(29,30)17-6-4-14(5-7-17)11-25-19(28)15-12-26-21-24-8-9-27(21)13-15/h3-20,23H,21-22H2,1-2H3;1-10,12-13,20H,11H2,(H,25,28)
• InChIKey: KFIXCQAXHULCBV-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 221.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.31
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 88920006) is N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(F)cc(S(=O)(=O)c2ccc(CN(Cc3ccc(S(=O)(=O)c4cccc5c4cnn5C)cc3)C(=O)c3ccc4ncsc4c3)cc2)c1.O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1)c1cnc2nccn2c1.

What is the InChIKey of N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is KFIXCQAXHULCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O5S3.C21H16F2N4O4S/c1-24-16-28(38)19-31(17-24)49(44,45)29-11-6-25(7-12-29)21-42(37(43)27-10-15-33-35(18-27)48-23-39-33)22-26-8-13-30(14-9-26)50(46,47)36-5-3-4-34-32(36)20-40-41(34)2;22-20(23)31-16-2-1-3-18(10-16)32(29,30)17-6-4-14(5-7-17)11-25-19(28)15-12-26-21-24-8-9-27(21)13-15/h3-20,23H,21-22H2,1-2H3;1-10,12-13,20H,11H2,(H,25,28).

What are the key properties of N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide?

N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 1183.31 g/mol, XLogP of 10.23, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(difluoromethoxy)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]methyl]-N-[[4-(1-methylindazol-4-yl)sulfonylphenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 88920006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).