(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C23H23N5O2S — CID 136769059

IUPAC(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC[C@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2/t19-/m1/s1
InChIKeyICUWROLEQPUSBM-LJQANCHMSA-N
MW433.54 g/mol
LogP3.33
Rot. Bonds4

About (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 136769059) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID136769059
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESO=C(CC[C@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2/t19-/m1/s1
InChIKeyICUWROLEQPUSBM-LJQANCHMSA-N
XLogP3.33
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769067
2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 4993912
(2S)-2-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 137182178
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769075
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769136
(2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136727592
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769128
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
3-(3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 5054281
N-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136668514
(2R)-2-benzyl-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 137238991
(5R)-3-(furan-2-ylmethyl)-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 99870969

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 136769059) is (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is O=C(CC[C@H]1Nc2c3ccccc3nc(=S)n2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is ICUWROLEQPUSBM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-20(27-14-12-26(13-15-27)16-6-2-1-3-7-16)11-10-19-22(30)28-21(24-19)17-8-4-5-9-18(17)25-23(28)31/h1-9,19,24H,10-15H2/t19-/m1/s1.
What are the key properties of (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 433.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 136769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).