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

C19H24N6O6S — CID 174343816

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

4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 174343816) has the molecular formula C19H24N6O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 174343816
• Molecular Formula: C19H24N6O6S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.15
• IUPAC Name: 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COCC1CCOC1c1c(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c(OC)c1N
• InChI: InChI=1S/C19H24N6O6S/c1-9(4-6-20)22-18-24-25-19(32-18)23-16(26)14-11(12(21)15(29-3)17(27)31-14)13-10(8-28-2)5-7-30-13/h4,6,10,13H,5,7-8,20-21H2,1-3H3,(H,23,25,26)
• InChIKey: BPHNEVPETYKQQF-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 177.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide (CID 174343816) is 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide.

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

The canonical SMILES for 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide is COCC1CCOC1c1c(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c(OC)c1N.

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

The InChIKey is BPHNEVPETYKQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O6S/c1-9(4-6-20)22-18-24-25-19(32-18)23-16(26)14-11(12(21)15(29-3)17(27)31-14)13-10(8-28-2)5-7-30-13/h4,6,10,13H,5,7-8,20-21H2,1-3H3,(H,23,25,26).

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

4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-3-[3-(methoxymethyl)oxolan-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).