3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one

C24H28N4O2S — CID 4812097

IUPAC3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H28N4O2S/c1-2-3-13-28-23(30)20-11-7-8-12-21(20)25-24(28)31-18-22(29)27-16-14-26(15-17-27)19-9-5-4-6-10-19/h4-12H,2-3,13-18H2,1H3
InChIKeyPXYDYFNCRUQRHX-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.64
Rot. Bonds7

About 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one

3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 4812097) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID4812097
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H28N4O2S/c1-2-3-13-28-23(30)20-11-7-8-12-21(20)25-24(28)31-18-22(29)27-16-14-26(15-17-27)19-9-5-4-6-10-19/h4-12H,2-3,13-18H2,1H3
InChIKeyPXYDYFNCRUQRHX-UHFFFAOYSA-N
XLogP3.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
CID 6616251
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
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-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
CID 4569711
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one (CID 4812097) is 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one is CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is PXYDYFNCRUQRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-2-3-13-28-23(30)20-11-7-8-12-21(20)25-24(28)31-18-22(29)27-16-14-26(15-17-27)19-9-5-4-6-10-19/h4-12H,2-3,13-18H2,1H3.
What are the key properties of 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one?
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 436.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).