1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

C36H40N6OS — CID 137051621

About 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 137051621) has the molecular formula C36H40N6OS and a molecular weight of 604.82 g/mol. Its IUPAC name is 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
• PubChem CID: 137051621
• Molecular Formula: C36H40N6OS
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.30
• IUPAC Name: 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
• SMILES: CCC/N=C(/c1nc2c(-c3ccc(C(C)=O)s3)cncc2[nH]1)c1cc(-c2cc(CC)cc(CN3CCCCC3)c2)cnc1C
• InChI: InChI=1S/C36H40N6OS/c1-5-12-38-35(36-40-31-21-37-20-30(34(31)41-36)33-11-10-32(44-33)24(4)43)29-18-28(19-39-23(29)3)27-16-25(6-2)15-26(17-27)22-42-13-8-7-9-14-42/h10-11,15-21H,5-9,12-14,22H2,1-4H3,(H,40,41)/b38-35+
• InChIKey: FGBJHVAPQYNSTL-OBEQGSJMSA-N
• XLogP: 8.06
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone (CID 137051621) is 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is CCC/N=C(/c1nc2c(-c3ccc(C(C)=O)s3)cncc2[nH]1)c1cc(-c2cc(CC)cc(CN3CCCCC3)c2)cnc1C.

What is the InChIKey of 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?

The InChIKey is FGBJHVAPQYNSTL-OBEQGSJMSA-N. The full InChI is InChI=1S/C36H40N6OS/c1-5-12-38-35(36-40-31-21-37-20-30(34(31)41-36)33-11-10-32(44-33)24(4)43)29-18-28(19-39-23(29)3)27-16-25(6-2)15-26(17-27)22-42-13-8-7-9-14-42/h10-11,15-21H,5-9,12-14,22H2,1-4H3,(H,40,41)/b38-35+.

What are the key properties of 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone?

1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 604.82 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[C-[5-[3-ethyl-5-(piperidin-1-ylmethyl)phenyl]-2-methyl-3-pyridinyl]-N-propylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137051621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).