N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide

C27H31N5O2S — CID 3557288

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide (PubChem CID 3557288) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide
• PubChem CID: 3557288
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide
• SMILES: O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCCN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H31N5O2S/c33-24(28-14-17-31-15-12-20(13-16-31)18-19-6-2-1-3-7-19)11-10-23-26(34)32-25(29-23)21-8-4-5-9-22(21)30-27(32)35/h1-9,20,23,29H,10-18H2,(H,28,33)
• InChIKey: RYHKFLLFQAZWFH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?

The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide (CID 3557288) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide.

What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?

The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide is O=C(CCC1Nc2c3ccccc3nc(=S)n2C1=O)NCCN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?

The InChIKey is RYHKFLLFQAZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-24(28-14-17-31-15-12-20(13-16-31)18-19-6-2-1-3-7-19)11-10-23-26(34)32-25(29-23)21-8-4-5-9-22(21)30-27(32)35/h1-9,20,23,29H,10-18H2,(H,28,33).

What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide?

N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide has a molecular weight of 489.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)propanamide is sourced from PubChem (CID 3557288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).