1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide

C21H21N11O3S4 — CID 4538870

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 4538870) has the molecular formula C21H21N11O3S4 and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 4538870
• Molecular Formula: C21H21N11O3S4
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.07
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1CSc1nnc(C)s1
• InChI: InChI=1S/C21H21N11O3S4/c1-11-25-28-21(39-11)37-9-13-7-12(3-4-15(13)34-2)8-24-27-19(33)16-14(10-38-20-23-5-6-36-20)32(31-26-16)18-17(22)29-35-30-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H2,22,29)(H,27,33)
• InChIKey: FPEBOWFSDGQHSP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 184.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide (CID 4538870) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide is COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc1CSc1nnc(C)s1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide?

The InChIKey is FPEBOWFSDGQHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N11O3S4/c1-11-25-28-21(39-11)37-9-13-7-12(3-4-15(13)34-2)8-24-27-19(33)16-14(10-38-20-23-5-6-36-20)32(31-26-16)18-17(22)29-35-30-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H2,22,29)(H,27,33).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 603.74 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 4538870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).