N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide

C28H33N5O3S — CID 170040559

About N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide

N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 170040559) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 170040559
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)C2CCNCC2)c(-c2ccnc3cc(CN4C(=O)C(C)C(C)(C)C4=O)sc23)n1
• InChI: InChI=1S/C28H33N5O3S/c1-15-12-16(2)31-23(22(15)32-25(34)18-6-9-29-10-7-18)20-8-11-30-21-13-19(37-24(20)21)14-33-26(35)17(3)28(4,5)27(33)36/h8,11-13,17-18,29H,6-7,9-10,14H2,1-5H3,(H,32,34)
• InChIKey: AVGMHOWTTBZMKW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide (CID 170040559) is N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide is Cc1cc(C)c(NC(=O)C2CCNCC2)c(-c2ccnc3cc(CN4C(=O)C(C)C(C)(C)C4=O)sc23)n1.

What is the InChIKey of N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is AVGMHOWTTBZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-15-12-16(2)31-23(22(15)32-25(34)18-6-9-29-10-7-18)20-8-11-30-21-13-19(37-24(20)21)14-33-26(35)17(3)28(4,5)27(33)36/h8,11-13,17-18,29H,6-7,9-10,14H2,1-5H3,(H,32,34).

What are the key properties of N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide?

N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 170040559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).