N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide

C18H22N6O5S — CID 171819191

About N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171819191) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
• PubChem CID: 171819191
• Molecular Formula: C18H22N6O5S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.14
• IUPAC Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide
• SMILES: COc1c(NCCOC2CC2)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O
• InChI: InChI=1S/C18H22N6O5S/c1-10(5-6-19)21-17-23-24-18(30-17)22-15(25)13-9-12(14(27-2)16(26)29-13)20-7-8-28-11-3-4-11/h5-6,9,11,20H,3-4,7-8,19H2,1-2H3,(H,22,24,25)/b6-5-,21-10+
• InChIKey: DXWJEUWVWSXZMD-NYMUOHAUSA-N
• XLogP: 1.91
• TPSA: 153.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide (CID 171819191) is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide is COc1c(NCCOC2CC2)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O.

What is the InChIKey of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide?

The InChIKey is DXWJEUWVWSXZMD-NYMUOHAUSA-N. The full InChI is InChI=1S/C18H22N6O5S/c1-10(5-6-19)21-17-23-24-18(30-17)22-15(25)13-9-12(14(27-2)16(26)29-13)20-7-8-28-11-3-4-11/h5-6,9,11,20H,3-4,7-8,19H2,1-2H3,(H,22,24,25)/b6-5-,21-10+.

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

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-4-(2-cyclopropyloxyethylamino)-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).