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

C23H22FN5O2S — CID 136769067

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

(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 136769067) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• PubChem CID: 136769067
• Molecular Formula: C23H22FN5O2S
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.15
• IUPAC Name: (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• SMILES: O=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C23H22FN5O2S/c24-15-5-7-16(8-6-15)27-11-13-28(14-12-27)20(30)10-9-19-22(31)29-21(25-19)17-3-1-2-4-18(17)26-23(29)32/h1-8,19,25H,9-14H2/t19-/m0/s1
• InChIKey: ICKFMRVXEULVOS-IBGZPJMESA-N
• XLogP: 3.47
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
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 (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The IUPAC name of (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 136769067) is (2S)-2-[3-[4-(4-fluorophenyl)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-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CC[C@@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccc(F)cc2)CC1.

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

The InChIKey is ICKFMRVXEULVOS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-15-5-7-16(8-6-15)27-11-13-28(14-12-27)20(30)10-9-19-22(31)29-21(25-19)17-3-1-2-4-18(17)26-23(29)32/h1-8,19,25H,9-14H2/t19-/m0/s1.

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

(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 451.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 136769067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).