N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide

C18H22N6O5S — CID 174342750

About N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 174342750) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide
• PubChem CID: 174342750
• Molecular Formula: C18H22N6O5S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.14
• IUPAC Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide
• SMILES: COc1c(N2CCC(O)CC2)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O
• InChI: InChI=1S/C18H22N6O5S/c1-10(3-6-19)20-17-22-23-18(30-17)21-15(26)13-9-12(14(28-2)16(27)29-13)24-7-4-11(25)5-8-24/h3,6,9,11,25H,4-5,7-8,19H2,1-2H3,(H,21,23,26)
• InChIKey: CVMLUNLVCZJCHW-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 156.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide (CID 174342750) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide is COc1c(N2CCC(O)CC2)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O.

What is the InChIKey of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide?

The InChIKey is CVMLUNLVCZJCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S/c1-10(3-6-19)20-17-22-23-18(30-17)21-15(26)13-9-12(14(28-2)16(27)29-13)24-7-4-11(25)5-8-24/h3,6,9,11,25H,4-5,7-8,19H2,1-2H3,(H,21,23,26).

What are the key properties of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide?

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174342750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).