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

C38H43N9O4S — CID 170057737

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

N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (PubChem CID 170057737) has the molecular formula C38H43N9O4S and a molecular weight of 721.89 g/mol. Its IUPAC name is N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
• PubChem CID: 170057737
• Molecular Formula: C38H43N9O4S
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.32
• IUPAC Name: N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide
• SMILES: C=C1CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCN(c6nc7cc(OC)c(NC(=O)c8ccncn8)cc7s6)CC5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C38H43N9O4S/c1-23-7-8-31(36(49)41-23)47-30-6-4-5-26(34(30)44(2)38(47)50)25-12-15-45(16-13-25)21-24-10-17-46(18-11-24)37-43-29-19-32(51-3)28(20-33(29)52-37)42-35(48)27-9-14-39-22-40-27/h4-6,9,14,19-20,22,24-25,31H,1,7-8,10-13,15-18,21H2,2-3H3,(H,41,49)(H,42,48)
• InChIKey: MKTVQCBKUWPJJU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 139.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide (CID 170057737) is N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide.

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

The canonical SMILES for N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is C=C1CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCN(c6nc7cc(OC)c(NC(=O)c8ccncn8)cc7s6)CC5)CC4)cccc32)C(=O)N1.

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

The InChIKey is MKTVQCBKUWPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O4S/c1-23-7-8-31(36(49)41-23)47-30-6-4-5-26(34(30)44(2)38(47)50)25-12-15-45(16-13-25)21-24-10-17-46(18-11-24)37-43-29-19-32(51-3)28(20-33(29)52-37)42-35(48)27-9-14-39-22-40-27/h4-6,9,14,19-20,22,24-25,31H,1,7-8,10-13,15-18,21H2,2-3H3,(H,41,49)(H,42,48).

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

N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide has a molecular weight of 721.89 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methoxy-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 170057737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).