N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide

C18H24N6O5S — CID 174342964

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide (PubChem CID 174342964) has the molecular formula C18H24N6O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide
• PubChem CID: 174342964
• Molecular Formula: C18H24N6O5S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.15
• IUPAC Name: N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide
• SMILES: COC1=C(N[C@H]2CC[C@@H](O)C2)C=C(C(=O)Nc2nnc(N=C(C)C=CN)s2)OC1O
• InChI: InChI=1S/C18H24N6O5S/c1-9(5-6-19)20-17-23-24-18(30-17)22-15(26)13-8-12(14(28-2)16(27)29-13)21-10-3-4-11(25)7-10/h5-6,8,10-11,16,21,25,27H,3-4,7,19H2,1-2H3,(H,22,24,26)/t10-,11+,16?/m0/s1
• InChIKey: GLWOWTRVLHPKOM-BBXPGFNESA-N
• XLogP: 0.63
• TPSA: 164.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
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]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide?

The IUPAC name of N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide (CID 174342964) is N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide.

What is the SMILES notation for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide?

The canonical SMILES for N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide is COC1=C(N[C@H]2CC[C@@H](O)C2)C=C(C(=O)Nc2nnc(N=C(C)C=CN)s2)OC1O.

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

The InChIKey is GLWOWTRVLHPKOM-BBXPGFNESA-N. The full InChI is InChI=1S/C18H24N6O5S/c1-9(5-6-19)20-17-23-24-18(30-17)22-15(26)13-8-12(14(28-2)16(27)29-13)21-10-3-4-11(25)7-10/h5-6,8,10-11,16,21,25,27H,3-4,7,19H2,1-2H3,(H,22,24,26)/t10-,11+,16?/m0/s1.

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

N-[5-(4-aminobut-3-en-2-ylideneamino)-1,3,4-thiadiazol-2-yl]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 0.63, 7 rotatable bonds, 5 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]-2-hydroxy-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]-3-methoxy-2H-pyran-6-carboxamide is sourced from PubChem (CID 174342964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).