N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C24H25N5O4S2 — CID 3287130

IUPACN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C24H25N5O4S2/c1-16-7-8-18(35(31,32)28-9-11-33-12-10-28)14-20(16)25-23(30)15-34-24-27-26-22-13-17(2)19-5-3-4-6-21(19)29(22)24/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,30)
InChIKeyKAPVEAWAULIGRY-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.25
Rot. Bonds6

About N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 3287130) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID3287130
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C24H25N5O4S2/c1-16-7-8-18(35(31,32)28-9-11-33-12-10-28)14-20(16)25-23(30)15-34-24-27-26-22-13-17(2)19-5-3-4-6-21(19)29(22)24/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,30)
InChIKeyKAPVEAWAULIGRY-UHFFFAOYSA-N
XLogP3.25
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 3287130) is N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12.
What is the InChIKey of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is KAPVEAWAULIGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-16-7-8-18(35(31,32)28-9-11-33-12-10-28)14-20(16)25-23(30)15-34-24-27-26-22-13-17(2)19-5-3-4-6-21(19)29(22)24/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,30).
What are the key properties of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 511.63 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 3287130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).