3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one

C22H23FN4O4S2 — CID 24552250

IUPAC3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O4S2/c23-16-6-8-17(9-7-16)33(30,31)26-12-3-11-25(14-15-26)20(28)10-13-27-21(29)18-4-1-2-5-19(18)24-22(27)32/h1-2,4-9H,3,10-15H2,(H,24,32)
InChIKeyROPKXMBNBSPPHR-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.51
Rot. Bonds5

About 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 24552250) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID24552250
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC Name3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O4S2/c23-16-6-8-17(9-7-16)33(30,31)26-12-3-11-25(14-15-26)20(28)10-13-27-21(29)18-4-1-2-5-19(18)24-22(27)32/h1-2,4-9H,3,10-15H2,(H,24,32)
InChIKeyROPKXMBNBSPPHR-UHFFFAOYSA-N
XLogP2.51
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
4-[4-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721040
3-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4170830
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16574369
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167830743
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 55434992

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 24552250) is 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ROPKXMBNBSPPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c23-16-6-8-17(9-7-16)33(30,31)26-12-3-11-25(14-15-26)20(28)10-13-27-21(29)18-4-1-2-5-19(18)24-22(27)32/h1-2,4-9H,3,10-15H2,(H,24,32).
What are the key properties of 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 490.58 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 24552250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).