N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C23H22N4O3S — CID 1135678

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1
InChIInChI=1S/C23H22N4O3S/c1-13-6-14(2)17-8-15(3)22-25-26-23(27(22)18(17)7-13)31-11-21(28)24-10-16-4-5-19-20(9-16)30-12-29-19/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyBABCXYYBWFBPBO-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1135678) 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-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1135678
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1
InChIInChI=1S/C23H22N4O3S/c1-13-6-14(2)17-8-15(3)22-25-26-23(27(22)18(17)7-13)31-11-21(28)24-10-16-4-5-19-20(9-16)30-12-29-19/h4-9H,10-12H2,1-3H3,(H,24,28)
InChIKeyBABCXYYBWFBPBO-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-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1135678) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-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-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc(C)c2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is BABCXYYBWFBPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13-6-14(2)17-8-15(3)22-25-26-23(27(22)18(17)7-13)31-11-21(28)24-10-16-4-5-19-20(9-16)30-12-29-19/h4-9H,10-12H2,1-3H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-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-[(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1135678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).