N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide

C37H41N9O5S — CID 156533437

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (PubChem CID 156533437) has the molecular formula C37H41N9O5S and a molecular weight of 723.86 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
• PubChem CID: 156533437
• Molecular Formula: C37H41N9O5S
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.30
• IUPAC Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
• SMILES: COc1cc2nc(N3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)sc2cc1NC(=O)c1ccncn1
• InChI: InChI=1S/C37H41N9O5S/c1-43-33-24(4-3-5-28(33)46(37(43)50)29-6-7-32(47)42-35(29)49)23-11-14-44(15-12-23)20-22-9-16-45(17-10-22)36-41-27-18-30(51-2)26(19-31(27)52-36)40-34(48)25-8-13-38-21-39-25/h3-5,8,13,18-19,21-23,29H,6-7,9-12,14-17,20H2,1-2H3,(H,40,48)(H,42,47,49)
• InChIKey: XZMXDCJCAAHYMJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (CID 156533437) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is COc1cc2nc(N3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)sc2cc1NC(=O)c1ccncn1.

What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?

The InChIKey is XZMXDCJCAAHYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O5S/c1-43-33-24(4-3-5-28(33)46(37(43)50)29-6-7-32(47)42-35(29)49)23-11-14-44(15-12-23)20-22-9-16-45(17-10-22)36-41-27-18-30(51-2)26(19-31(27)52-36)40-34(48)25-8-13-38-21-39-25/h3-5,8,13,18-19,21-23,29H,6-7,9-12,14-17,20H2,1-2H3,(H,40,48)(H,42,47,49).

What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide?

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide has a molecular weight of 723.86 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methoxy-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 156533437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).