1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

C26H26N10O4S2 — CID 3894046

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 3894046) has the molecular formula C26H26N10O4S2 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3894046
• Molecular Formula: C26H26N10O4S2
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1CSc1nc2ccccc2s1
• InChI: InChI=1S/C26H26N10O4S2/c1-38-20-7-6-16(12-17(20)15-41-26-29-18-4-2-3-5-21(18)42-26)13-28-31-25(37)22-19(14-35-8-10-39-11-9-35)36(34-30-22)24-23(27)32-40-33-24/h2-7,12-13H,8-11,14-15H2,1H3,(H2,27,32)(H,31,37)
• InChIKey: NHEPBKPRFVMXIT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 171.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide (CID 3894046) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1CSc1nc2ccccc2s1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

The InChIKey is NHEPBKPRFVMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O4S2/c1-38-20-7-6-16(12-17(20)15-41-26-29-18-4-2-3-5-21(18)42-26)13-28-31-25(37)22-19(14-35-8-10-39-11-9-35)36(34-30-22)24-23(27)32-40-33-24/h2-7,12-13H,8-11,14-15H2,1H3,(H2,27,32)(H,31,37).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 606.69 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3894046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).