N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

C27H32N6O3S — CID 136769039

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 136769039) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 136769039
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: COc1ccc(N2CCN(CCCNC(=O)CC[C@H]3Nc4c5ccccc5nc(=S)n4C3=O)CC2)cc1
• InChI: InChI=1S/C27H32N6O3S/c1-36-20-9-7-19(8-10-20)32-17-15-31(16-18-32)14-4-13-28-24(34)12-11-23-26(35)33-25(29-23)21-5-2-3-6-22(21)30-27(33)37/h2-3,5-10,23,29H,4,11-18H2,1H3,(H,28,34)/t23-/m1/s1
• InChIKey: FCCQTZAWDBNTGF-HSZRJFAPSA-N
• XLogP: 3.32
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide (CID 136769039) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide.

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

The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is COc1ccc(N2CCN(CCCNC(=O)CC[C@H]3Nc4c5ccccc5nc(=S)n4C3=O)CC2)cc1.

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

The InChIKey is FCCQTZAWDBNTGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-36-20-9-7-19(8-10-20)32-17-15-31(16-18-32)14-4-13-28-24(34)12-11-23-26(35)33-25(29-23)21-5-2-3-6-22(21)30-27(33)37/h2-3,5-10,23,29H,4,11-18H2,1H3,(H,28,34)/t23-/m1/s1.

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

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 520.66 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[(2R)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 136769039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).