2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H28N6O3S — CID 55573050

IUPAC2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12
InChIInChI=1S/C25H28N6O3S/c1-3-12-29-23(33)20-6-4-5-7-21(20)31-24(29)26-30(25(31)35)17-27-13-15-28(16-14-27)22(32)18-8-10-19(34-2)11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyAIYDYMNQTMMHKR-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.01
Rot. Bonds6

About 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55573050) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55573050
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12
InChIInChI=1S/C25H28N6O3S/c1-3-12-29-23(33)20-6-4-5-7-21(20)31-24(29)26-30(25(31)35)17-27-13-15-28(16-14-27)22(32)18-8-10-19(34-2)11-9-18/h4-11H,3,12-17H2,1-2H3
InChIKeyAIYDYMNQTMMHKR-UHFFFAOYSA-N
XLogP3.01
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42886027
4-butyl-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42911325
2-[(4-ethylpiperazin-1-yl)methyl]-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18274868
4-(3,4-difluorophenyl)-2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 60526462
2-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927912
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650872
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-butyl-3-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 35416419
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
4-(4-methylphenyl)-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42945331
3-[4-(4-methoxy-2-methylbenzoyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131518
4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55573050) is 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12.
What is the InChIKey of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AIYDYMNQTMMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-12-29-23(33)20-6-4-5-7-21(20)31-24(29)26-30(25(31)35)17-27-13-15-28(16-14-27)22(32)18-8-10-19(34-2)11-9-18/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 492.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55573050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).