3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide

C15H24N6O6S3 — CID 90074450

IUPAC3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide
SMILESCONC(=O)CCSc1nc(SCCC(=O)NOC)nc(SCCC(=O)NOC)n1
InChIInChI=1S/C15H24N6O6S3/c1-25-19-10(22)4-7-28-13-16-14(29-8-5-11(23)20-26-2)18-15(17-13)30-9-6-12(24)21-27-3/h4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyMIKIXJQOSRINIU-UHFFFAOYSA-N
MW480.59 g/mol
LogP0.35
Rot. Bonds15

About 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide

3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide (PubChem CID 90074450) has the molecular formula C15H24N6O6S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide.

Molecular Properties

Compound Name3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide
PubChem CID90074450
Molecular FormulaC15H24N6O6S3
Molecular Weight480.59 g/mol
Exact Mass480.09
IUPAC Name3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide
SMILESCONC(=O)CCSc1nc(SCCC(=O)NOC)nc(SCCC(=O)NOC)n1
InChIInChI=1S/C15H24N6O6S3/c1-25-19-10(22)4-7-28-13-16-14(29-8-5-11(23)20-26-2)18-15(17-13)30-9-6-12(24)21-27-3/h4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyMIKIXJQOSRINIU-UHFFFAOYSA-N
XLogP0.35
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide?
The IUPAC name of 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide (CID 90074450) is 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide.
What is the SMILES notation for 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide?
The canonical SMILES for 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide is CONC(=O)CCSc1nc(SCCC(=O)NOC)nc(SCCC(=O)NOC)n1.
What is the InChIKey of 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide?
The InChIKey is MIKIXJQOSRINIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O6S3/c1-25-19-10(22)4-7-28-13-16-14(29-8-5-11(23)20-26-2)18-15(17-13)30-9-6-12(24)21-27-3/h4-9H2,1-3H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide?
3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide has a molecular weight of 480.59 g/mol, XLogP of 0.35, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis[[3-(methoxyamino)-3-oxopropyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxypropanamide is sourced from PubChem (CID 90074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).