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

C23H26N6O5S — CID 174342912

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide (PubChem CID 174342912) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-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-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide
• PubChem CID: 174342912
• Molecular Formula: C23H26N6O5S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.17
• IUPAC Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide
• SMILES: COC[C@@H](Cc1ccccc1)Nc1cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c1OC
• InChI: InChI=1S/C23H26N6O5S/c1-14(9-10-24)25-22-28-29-23(35-22)27-20(30)18-12-17(19(33-3)21(31)34-18)26-16(13-32-2)11-15-7-5-4-6-8-15/h4-10,12,16,26H,11,13,24H2,1-3H3,(H,27,29,30)/t16-/m1/s1
• InChIKey: VAFMAQBSKNZRGB-MRXNPFEDSA-N
• XLogP: 2.99
• TPSA: 153.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	2.99
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]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-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-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide (CID 174342912) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-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-[[(2R)-1-methoxy-3-phenylpropan-2-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-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide is COC[C@@H](Cc1ccccc1)Nc1cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc(=O)c1OC.

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

The InChIKey is VAFMAQBSKNZRGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-14(9-10-24)25-22-28-29-23(35-22)27-20(30)18-12-17(19(33-3)21(31)34-18)26-16(13-32-2)11-15-7-5-4-6-8-15/h4-10,12,16,26H,11,13,24H2,1-3H3,(H,27,29,30)/t16-/m1/s1.

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 2.99, 11 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]-5-methoxy-4-[[(2R)-1-methoxy-3-phenylpropan-2-yl]amino]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174342912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).