3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide

C12H12N4O3S — CID 47172668

IUPAC3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(C=Cc1ccco1)NCCC(=O)Nc1nncs1
InChIInChI=1S/C12H12N4O3S/c17-10(4-3-9-2-1-7-19-9)13-6-5-11(18)15-12-16-14-8-20-12/h1-4,7-8H,5-6H2,(H,13,17)(H,15,16,18)
InChIKeyJHUVXUMVUBJUPD-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.29
Rot. Bonds6

About 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 47172668) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID47172668
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESO=C(C=Cc1ccco1)NCCC(=O)Nc1nncs1
InChIInChI=1S/C12H12N4O3S/c17-10(4-3-9-2-1-7-19-9)13-6-5-11(18)15-12-16-14-8-20-12/h1-4,7-8H,5-6H2,(H,13,17)(H,15,16,18)
InChIKeyJHUVXUMVUBJUPD-UHFFFAOYSA-N
XLogP1.29
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 47172668) is 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide is O=C(C=Cc1ccco1)NCCC(=O)Nc1nncs1.
What is the InChIKey of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is JHUVXUMVUBJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-10(4-3-9-2-1-7-19-9)13-6-5-11(18)15-12-16-14-8-20-12/h1-4,7-8H,5-6H2,(H,13,17)(H,15,16,18).
What are the key properties of 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 292.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)prop-2-enoylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 47172668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).