3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one

C29H29FN4O3S — CID 42734582

IUPAC3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29FN4O3S/c1-37-26-10-5-4-9-25(26)32-16-18-33(19-17-32)27(35)11-6-20-38-29-31-24-8-3-2-7-23(24)28(36)34(29)22-14-12-21(30)13-15-22/h2-5,7-10,12-15H,6,11,16-20H2,1H3
InChIKeyMGHRAGBNOUUSPV-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.75
Rot. Bonds8

About 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one

3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one (PubChem CID 42734582) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
PubChem CID42734582
Molecular FormulaC29H29FN4O3S
Molecular Weight532.64 g/mol
Exact Mass532.19
IUPAC Name3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29FN4O3S/c1-37-26-10-5-4-9-25(26)32-16-18-33(19-17-32)27(35)11-6-20-38-29-31-24-8-3-2-7-23(24)28(36)34(29)22-14-12-21(30)13-15-22/h2-5,7-10,12-15H,6,11,16-20H2,1H3
InChIKeyMGHRAGBNOUUSPV-UHFFFAOYSA-N
XLogP4.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743914
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227
3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 3904803
N-ethoxy-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744055
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3640937
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4036060
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one (CID 42734582) is 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one is COc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
The InChIKey is MGHRAGBNOUUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3S/c1-37-26-10-5-4-9-25(26)32-16-18-33(19-17-32)27(35)11-6-20-38-29-31-24-8-3-2-7-23(24)28(36)34(29)22-14-12-21(30)13-15-22/h2-5,7-10,12-15H,6,11,16-20H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one?
3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one has a molecular weight of 532.64 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42734582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).