N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C23H22N4O3S — CID 3186952

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C23H22N4O3S/c1-13-4-5-14(2)21-17(13)8-15(3)22-25-26-23(27(21)22)31-11-20(28)24-10-16-6-7-18-19(9-16)30-12-29-18/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyRIBOKAIPSCLSFC-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 3186952) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID3186952
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C23H22N4O3S/c1-13-4-5-14(2)21-17(13)8-15(3)22-25-26-23(27(21)22)31-11-20(28)24-10-16-6-7-18-19(9-16)30-12-29-18/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyRIBOKAIPSCLSFC-UHFFFAOYSA-N
XLogP3.94
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 3186952) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is RIBOKAIPSCLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13-4-5-14(2)21-17(13)8-15(3)22-25-26-23(27(21)22)31-11-20(28)24-10-16-6-7-18-19(9-16)30-12-29-18/h4-9H,10-12H2,1-3H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 3186952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).