2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one

C26H29FN4O3S — CID 41221197

IUPAC2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)nc2ccccc2c1=O
InChIInChI=1S/C26H29FN4O3S/c1-3-4-11-31-25(34)20-7-5-6-8-22(20)28-26(31)35-17-24(33)30-14-12-29(13-15-30)23-10-9-19(18(2)32)16-21(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3
InChIKeyRNSLPCRNLXGJHH-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one

2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one (PubChem CID 41221197) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
PubChem CID41221197
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)nc2ccccc2c1=O
InChIInChI=1S/C26H29FN4O3S/c1-3-4-11-31-25(34)20-7-5-6-8-22(20)28-26(31)35-17-24(33)30-14-12-29(13-15-30)23-10-9-19(18(2)32)16-21(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3
InChIKeyRNSLPCRNLXGJHH-UHFFFAOYSA-N
XLogP3.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one with MolForge

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Related Compounds

3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927584
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 41461729
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
3-ethyl-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 42345766
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55398469
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one?
The IUPAC name of 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one (CID 41221197) is 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one?
The canonical SMILES for 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one is CCCCn1c(SCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one?
The InChIKey is RNSLPCRNLXGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-3-4-11-31-25(34)20-7-5-6-8-22(20)28-26(31)35-17-24(33)30-14-12-29(13-15-30)23-10-9-19(18(2)32)16-21(23)27/h5-10,16H,3-4,11-15,17H2,1-2H3.
What are the key properties of 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one?
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one has a molecular weight of 496.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one is sourced from PubChem (CID 41221197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).