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

C24H25N5O3S — CID 4993912

IUPAC2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CCC3Nc4c5ccccc5nc(=S)n4C3=O)CC2)cc1
InChIInChI=1S/C24H25N5O3S/c1-32-17-8-6-16(7-9-17)27-12-14-28(15-13-27)21(30)11-10-20-23(31)29-22(25-20)18-4-2-3-5-19(18)26-24(29)33/h2-9,20,25H,10-15H2,1H3
InChIKeyWEOAPZHEJPKINW-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.34
Rot. Bonds5

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

2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 4993912) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
PubChem CID4993912
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CCC3Nc4c5ccccc5nc(=S)n4C3=O)CC2)cc1
InChIInChI=1S/C24H25N5O3S/c1-32-17-8-6-16(7-9-17)27-12-14-28(15-13-27)21(30)11-10-20-23(31)29-22(25-20)18-4-2-3-5-19(18)26-24(29)33/h2-9,20,25H,10-15H2,1H3
InChIKeyWEOAPZHEJPKINW-UHFFFAOYSA-N
XLogP3.34
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769059
(2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
CID 136769067
(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
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
(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
(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
(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-[(4-chlorophenyl)methyl]-3-[(2S)-3-oxo-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-2-yl]propanamide
CID 136668514
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135600131
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474431

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The IUPAC name of 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 4993912) is 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is COc1ccc(N2CCN(C(=O)CCC3Nc4c5ccccc5nc(=S)n4C3=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
The InChIKey is WEOAPZHEJPKINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-17-8-6-16(7-9-17)27-12-14-28(15-13-27)21(30)11-10-20-23(31)29-22(25-20)18-4-2-3-5-19(18)26-24(29)33/h2-9,20,25H,10-15H2,1H3.
What are the key properties of 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?
2-[3-[4-(4-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 2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 4993912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).