3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

C16H24N6O4S3 — CID 74982462

IUPAC3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCOC)s2)s1
InChIInChI=1S/C16H24N6O4S3/c1-25-7-3-11(23)17-15-21-19-13(28-15)5-9-27-10-6-14-20-22-16(29-14)18-12(24)4-8-26-2/h3-10H2,1-2H3,(H,17,21,23)(H,18,22,24)
InChIKeyCEIKGLKAMVQSRO-UHFFFAOYSA-N
MW460.61 g/mol
LogP1.86
Rot. Bonds14

About 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 74982462) has the molecular formula C16H24N6O4S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID74982462
Molecular FormulaC16H24N6O4S3
Molecular Weight460.61 g/mol
Exact Mass460.10
IUPAC Name3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCOC)s2)s1
InChIInChI=1S/C16H24N6O4S3/c1-25-7-3-11(23)17-15-21-19-13(28-15)5-9-27-10-6-14-20-22-16(29-14)18-12(24)4-8-26-2/h3-10H2,1-2H3,(H,17,21,23)(H,18,22,24)
InChIKeyCEIKGLKAMVQSRO-UHFFFAOYSA-N
XLogP1.86
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 74982462) is 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is COCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCOC)s2)s1.
What is the InChIKey of 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is CEIKGLKAMVQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4S3/c1-25-7-3-11(23)17-15-21-19-13(28-15)5-9-27-10-6-14-20-22-16(29-14)18-12(24)4-8-26-2/h3-10H2,1-2H3,(H,17,21,23)(H,18,22,24).
What are the key properties of 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?
3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 460.61 g/mol, XLogP of 1.86, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 74982462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).