2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C26H29N5O3S — CID 15996774

IUPAC2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc2nc(SCC(=O)N3CC(C)CC(C)C3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIInChI=1S/C26H29N5O3S/c1-16-10-17(2)14-30(13-16)23(32)15-35-26-27-20-12-22(34-4)21(33-3)11-19(20)25-28-24(29-31(25)26)18-8-6-5-7-9-18/h5-9,11-12,16-17H,10,13-15H2,1-4H3
InChIKeyZLXHNJNIMWSWLY-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.56
Rot. Bonds6

About 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 15996774) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID15996774
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCOc1cc2nc(SCC(=O)N3CC(C)CC(C)C3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIInChI=1S/C26H29N5O3S/c1-16-10-17(2)14-30(13-16)23(32)15-35-26-27-20-12-22(34-4)21(33-3)11-19(20)25-28-24(29-31(25)26)18-8-6-5-7-9-18/h5-9,11-12,16-17H,10,13-15H2,1-4H3
InChIKeyZLXHNJNIMWSWLY-UHFFFAOYSA-N
XLogP4.56
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 15996774) is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is COc1cc2nc(SCC(=O)N3CC(C)CC(C)C3)n3nc(-c4ccccc4)nc3c2cc1OC.
What is the InChIKey of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is ZLXHNJNIMWSWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16-10-17(2)14-30(13-16)23(32)15-35-26-27-20-12-22(34-4)21(33-3)11-19(20)25-28-24(29-31(25)26)18-8-6-5-7-9-18/h5-9,11-12,16-17H,10,13-15H2,1-4H3.
What are the key properties of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 491.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 15996774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).