tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H49N5O4S — CID 171566132

About tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171566132) has the molecular formula C36H49N5O4S and a molecular weight of 647.89 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 171566132
• Molecular Formula: C36H49N5O4S
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.35
• IUPAC Name: tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)N1CCN(c2ccc(-c3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1
• InChI: InChI=1S/C36H49N5O4S/c1-25(2)39-17-19-40(20-18-39)30-9-7-26(8-10-30)29-23-31(27-11-15-41(16-12-27)35(42)45-36(3,4)5)33-32(24-29)38(6)34(37-33)28-13-21-46(43,44)22-14-28/h7-11,23-25,28H,12-22H2,1-6H3
• InChIKey: IJHCPRNAZVMZKX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171566132) is tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)N1CCN(c2ccc(-c3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)c4nc(C5CCS(=O)(=O)CC5)n(C)c4c3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is IJHCPRNAZVMZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O4S/c1-25(2)39-17-19-40(20-18-39)30-9-7-26(8-10-30)29-23-31(27-11-15-41(16-12-27)35(42)45-36(3,4)5)33-32(24-29)38(6)34(37-33)28-13-21-46(43,44)22-14-28/h7-11,23-25,28H,12-22H2,1-6H3.

What are the key properties of tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 647.89 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(1,1-dioxothian-4-yl)-1-methyl-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171566132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).