(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C24H25N5O3S — CID 136769075

About (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 136769075) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• PubChem CID: 136769075
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• SMILES: COc1ccccc1N1CCN(C(=O)CC[C@@H]2Nc3c4ccccc4nc(=S)n3C2=O)CC1
• InChI: InChI=1S/C24H25N5O3S/c1-32-20-9-5-4-8-19(20)27-12-14-28(15-13-27)21(30)11-10-18-23(31)29-22(25-18)16-6-2-3-7-17(16)26-24(29)33/h2-9,18,25H,10-15H2,1H3/t18-/m0/s1
• InChIKey: DZIRFWPGRSKCAQ-SFHVURJKSA-N
• XLogP: 3.34
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The IUPAC name of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 136769075) is (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

What is the SMILES notation for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is COc1ccccc1N1CCN(C(=O)CC[C@@H]2Nc3c4ccccc4nc(=S)n3C2=O)CC1.

What is the InChIKey of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The InChIKey is DZIRFWPGRSKCAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-20-9-5-4-8-19(20)27-12-14-28(15-13-27)21(30)11-10-18-23(31)29-22(25-18)16-6-2-3-7-17(16)26-24(29)33/h2-9,18,25H,10-15H2,1H3/t18-/m0/s1.

What are the key properties of (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 463.56 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 136769075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).