1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C26H29N5O2S — CID 1135671

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5c(C)cc(C)cc5n34)CC2)cc1
InChIInChI=1S/C26H29N5O2S/c1-17-13-18(2)22-15-19(3)25-27-28-26(31(25)23(22)14-17)34-16-24(32)30-11-9-29(10-12-30)20-5-7-21(33-4)8-6-20/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyOOXKPYAUSYKJOL-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1135671) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1135671
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5c(C)cc(C)cc5n34)CC2)cc1
InChIInChI=1S/C26H29N5O2S/c1-17-13-18(2)22-15-19(3)25-27-28-26(31(25)23(22)14-17)34-16-24(32)30-11-9-29(10-12-30)20-5-7-21(33-4)8-6-20/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyOOXKPYAUSYKJOL-UHFFFAOYSA-N
XLogP4.26
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1135671) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5c(C)cc(C)cc5n34)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is OOXKPYAUSYKJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-13-18(2)22-15-19(3)25-27-28-26(31(25)23(22)14-17)34-16-24(32)30-11-9-29(10-12-30)20-5-7-21(33-4)8-6-20/h5-8,13-15H,9-12,16H2,1-4H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 475.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1135671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).