6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one

C28H30N4O2S — CID 162300879

About 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one

6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one (PubChem CID 162300879) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one.

Molecular Properties

• Compound Name: 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one
• PubChem CID: 162300879
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one
• SMILES: O=C(CCCCCC1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C28H30N4O2S/c33-26(24-17-22-18-29-14-11-23(22)30-24)10-6-1-3-7-20-12-15-32(16-13-20)28(34)25-19-35-27(31-25)21-8-4-2-5-9-21/h2,4-5,8-9,11,14,17-20,30H,1,3,6-7,10,12-13,15-16H2
• InChIKey: GCAPZMCUMWVERO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one?

The IUPAC name of 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one (CID 162300879) is 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one.

What is the SMILES notation for 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one?

The canonical SMILES for 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one is O=C(CCCCCC1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1)c1cc2cnccc2[nH]1.

What is the InChIKey of 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one?

The InChIKey is GCAPZMCUMWVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c33-26(24-17-22-18-29-14-11-23(22)30-24)10-6-1-3-7-20-12-15-32(16-13-20)28(34)25-19-35-27(31-25)21-8-4-2-5-9-21/h2,4-5,8-9,11,14,17-20,30H,1,3,6-7,10,12-13,15-16H2.

What are the key properties of 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one?

6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one has a molecular weight of 486.64 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)hexan-1-one is sourced from PubChem (CID 162300879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).