3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide

C14H18N4O3S — CID 131659044

IUPAC3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide
SMILESCOCCC(=O)NCC1Cn2nnc(-c3ccsc3)c2CO1
InChIInChI=1S/C14H18N4O3S/c1-20-4-2-13(19)15-6-11-7-18-12(8-21-11)14(16-17-18)10-3-5-22-9-10/h3,5,9,11H,2,4,6-8H2,1H3,(H,15,19)
InChIKeyWMJHLNLXEJCPMH-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.06
Rot. Bonds6

About 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide

3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide (PubChem CID 131659044) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide
PubChem CID131659044
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide
SMILESCOCCC(=O)NCC1Cn2nnc(-c3ccsc3)c2CO1
InChIInChI=1S/C14H18N4O3S/c1-20-4-2-13(19)15-6-11-7-18-12(8-21-11)14(16-17-18)10-3-5-22-9-10/h3,5,9,11H,2,4,6-8H2,1H3,(H,15,19)
InChIKeyWMJHLNLXEJCPMH-UHFFFAOYSA-N
XLogP1.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide?
The IUPAC name of 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide (CID 131659044) is 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide?
The canonical SMILES for 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide is COCCC(=O)NCC1Cn2nnc(-c3ccsc3)c2CO1.
What is the InChIKey of 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide?
The InChIKey is WMJHLNLXEJCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-20-4-2-13(19)15-6-11-7-18-12(8-21-11)14(16-17-18)10-3-5-22-9-10/h3,5,9,11H,2,4,6-8H2,1H3,(H,15,19).
What are the key properties of 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide?
3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]propanamide is sourced from PubChem (CID 131659044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).