1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone

C25H27N5O3S2 — CID 4597033

IUPAC1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)CSCc4cccc5ccccc45)CCO3)n2n1
InChIInChI=1S/C25H27N5O3S2/c1-17-12-23(30-24(26-17)27-25(28-30)34-2)33-14-20-13-29(10-11-32-20)22(31)16-35-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,12,20H,10-11,13-16H2,1-2H3
InChIKeyKRLWRPKEPLCBRW-UHFFFAOYSA-N
MW509.66 g/mol
LogP3.85
Rot. Bonds8

About 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone

1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone (PubChem CID 4597033) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
PubChem CID4597033
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Name1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)CSCc4cccc5ccccc45)CCO3)n2n1
InChIInChI=1S/C25H27N5O3S2/c1-17-12-23(30-24(26-17)27-25(28-30)34-2)33-14-20-13-29(10-11-32-20)22(31)16-35-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,12,20H,10-11,13-16H2,1-2H3
InChIKeyKRLWRPKEPLCBRW-UHFFFAOYSA-N
XLogP3.85
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone (CID 4597033) is 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone is CSc1nc2nc(C)cc(OCC3CN(C(=O)CSCc4cccc5ccccc45)CCO3)n2n1.
What is the InChIKey of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The InChIKey is KRLWRPKEPLCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-17-12-23(30-24(26-17)27-25(28-30)34-2)33-14-20-13-29(10-11-32-20)22(31)16-35-15-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,12,20H,10-11,13-16H2,1-2H3.
What are the key properties of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone has a molecular weight of 509.66 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 4597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).