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

C19H24N6O5S — CID 174342150

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide (PubChem CID 174342150) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]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-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide
• PubChem CID: 174342150
• Molecular Formula: C19H24N6O5S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.15
• IUPAC Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide
• SMILES: COc1c(N[C@H]2CCC[C@H]2OC)cc(C(=O)Nc2nnc(N=C(C)C=CN)s2)oc1=O
• InChI: InChI=1S/C19H24N6O5S/c1-10(7-8-20)21-18-24-25-19(31-18)23-16(26)14-9-12(15(29-3)17(27)30-14)22-11-5-4-6-13(11)28-2/h7-9,11,13,22H,4-6,20H2,1-3H3,(H,23,25,26)/t11-,13+/m0/s1
• InChIKey: QZAMEXDTIQKJPS-WCQYABFASA-N
• XLogP: 2.30
• TPSA: 153.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	2.30
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-[[(1S,2R)-2-methoxycyclopentyl]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-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide (CID 174342150) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]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-[[(1S,2R)-2-methoxycyclopentyl]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-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide is COc1c(N[C@H]2CCC[C@H]2OC)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]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide?

The InChIKey is QZAMEXDTIQKJPS-WCQYABFASA-N. The full InChI is InChI=1S/C19H24N6O5S/c1-10(7-8-20)21-18-24-25-19(31-18)23-16(26)14-9-12(15(29-3)17(27)30-14)22-11-5-4-6-13(11)28-2/h7-9,11,13,22H,4-6,20H2,1-3H3,(H,23,25,26)/t11-,13+/m0/s1.

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.30, 8 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-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 174342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).