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

C22H21N5O3S — CID 655217

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2ccccc2n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc12
InChIInChI=1S/C22H21N5O3S/c1-15-13-16-5-2-3-6-17(16)27-20(15)23-24-22(27)31-14-19(28)25-8-10-26(11-9-25)21(29)18-7-4-12-30-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeySBQHQKVGERJLTG-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.86
Rot. Bonds4

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

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 655217) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID655217
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2ccccc2n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc12
InChIInChI=1S/C22H21N5O3S/c1-15-13-16-5-2-3-6-17(16)27-20(15)23-24-22(27)31-14-19(28)25-8-10-26(11-9-25)21(29)18-7-4-12-30-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeySBQHQKVGERJLTG-UHFFFAOYSA-N
XLogP2.86
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 655217) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2ccccc2n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc12.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is SBQHQKVGERJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-15-13-16-5-2-3-6-17(16)27-20(15)23-24-22(27)31-14-19(28)25-8-10-26(11-9-25)21(29)18-7-4-12-30-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 435.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 655217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).