2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C29H28N6O3S — CID 20855857

IUPAC2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIInChI=1S/C29H28N6O3S/c1-37-24-17-22-23(18-25(24)38-2)30-29(35-28(22)31-27(32-35)20-9-5-3-6-10-20)39-19-26(36)34-15-13-33(14-16-34)21-11-7-4-8-12-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyHZCJAUABXWEUIC-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.40
Rot. Bonds7

About 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 20855857) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID20855857
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIInChI=1S/C29H28N6O3S/c1-37-24-17-22-23(18-25(24)38-2)30-29(35-28(22)31-27(32-35)20-9-5-3-6-10-20)39-19-26(36)34-15-13-33(14-16-34)21-11-7-4-8-12-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyHZCJAUABXWEUIC-UHFFFAOYSA-N
XLogP4.40
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(8,9-dimethoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 20855840
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 15996774
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone
CID 15993638
1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 20855850
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46253816
6-ethoxy-7-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline
CID 73355398
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
N-butyl-8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880428

Frequently Asked Questions

What is the IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 20855857) is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC.
What is the InChIKey of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is HZCJAUABXWEUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-37-24-17-22-23(18-25(24)38-2)30-29(35-28(22)31-27(32-35)20-9-5-3-6-10-20)39-19-26(36)34-15-13-33(14-16-34)21-11-7-4-8-12-21/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 540.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20855857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).