2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C23H23N5O3S — CID 1153439

IUPAC2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1
InChIInChI=1S/C23H23N5O3S/c1-15-5-6-17-13-16(2)21-24-25-23(28(21)18(17)12-15)32-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-31-19/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyUZWWWGACQJEADA-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.17
Rot. Bonds4

About 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 1153439) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID1153439
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1
InChIInChI=1S/C23H23N5O3S/c1-15-5-6-17-13-16(2)21-24-25-23(28(21)18(17)12-15)32-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-31-19/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyUZWWWGACQJEADA-UHFFFAOYSA-N
XLogP3.17
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 1153439) is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1.
What is the InChIKey of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is UZWWWGACQJEADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15-5-6-17-13-16(2)21-24-25-23(28(21)18(17)12-15)32-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-31-19/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 449.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1153439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).