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

C18H22N6O6S — CID 174343742

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide (PubChem CID 174343742) has the molecular formula C18H22N6O6S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide
• PubChem CID: 174343742
• Molecular Formula: C18H22N6O6S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.13
• IUPAC Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide
• SMILES: COCC1(Nc2cc(C(=O)Nc3nnc(N=C(C)C=CN)s3)oc(=O)c2OC)COC1
• InChI: InChI=1S/C18H22N6O6S/c1-10(4-5-19)20-16-23-24-17(31-16)21-14(25)12-6-11(13(28-3)15(26)30-12)22-18(7-27-2)8-29-9-18/h4-6,22H,7-9,19H2,1-3H3,(H,21,24,25)
• InChIKey: XLBDLGOHTPWGRE-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 163.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	1.14
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 N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide (CID 174343742) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide is COCC1(Nc2cc(C(=O)Nc3nnc(N=C(C)C=CN)s3)oc(=O)c2OC)COC1.

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

The InChIKey is XLBDLGOHTPWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O6S/c1-10(4-5-19)20-16-23-24-17(31-16)21-14(25)12-6-11(13(28-3)15(26)30-12)22-18(7-27-2)8-29-9-18/h4-6,22H,7-9,19H2,1-3H3,(H,21,24,25).

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]-5-methoxy-4-[[3-(methoxymethyl)oxetan-3-yl]amino]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174343742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).