5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

C21H26N6O3S — CID 142580035

IUPAC5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCOCC1COc2ccccc2-c2nnc(NSC(C)C(C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O3S/c1-13(19-22-9-16(29-4)10-23-19)14(2)31-26-21-25-24-20-17-7-5-6-8-18(17)30-12-15(11-28-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)
InChIKeyAVNRTEHZMPBMCO-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.58
Rot. Bonds8

About 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 142580035) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.

Molecular Properties

Compound Name5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID142580035
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCOCC1COc2ccccc2-c2nnc(NSC(C)C(C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O3S/c1-13(19-22-9-16(29-4)10-23-19)14(2)31-26-21-25-24-20-17-7-5-6-8-18(17)30-12-15(11-28-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)
InChIKeyAVNRTEHZMPBMCO-UHFFFAOYSA-N
XLogP3.58
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The IUPAC name of 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 142580035) is 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.
What is the SMILES notation for 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The canonical SMILES for 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is COCC1COc2ccccc2-c2nnc(NSC(C)C(C)c3ncc(OC)cn3)n21.
What is the InChIKey of 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is AVNRTEHZMPBMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-13(19-22-9-16(29-4)10-23-19)14(2)31-26-21-25-24-20-17-7-5-6-8-18(17)30-12-15(11-28-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26).
What are the key properties of 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 442.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 142580035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).