2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C34H28N10O4S — CID 138666871

About 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666871) has the molecular formula C34H28N10O4S and a molecular weight of 672.73 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138666871
• Molecular Formula: C34H28N10O4S
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.20
• IUPAC Name: 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2nc(/C=C(\C#N)c3nc4ccccc4s3)oc2c1
• InChI: InChI=1S/C34H28N10O4S/c1-44(23-10-11-24-26(15-23)48-28(40-24)14-22(16-35)32-41-25-4-2-3-5-27(25)49-32)12-13-46-34(45)37-17-20-6-8-21(9-7-20)18-47-31-29-30(39-19-38-29)42-33(36)43-31/h2-11,14-15,19H,12-13,17-18H2,1H3,(H,37,45)(H3,36,38,39,42,43)/b22-14+
• InChIKey: XNIZYPDCRBBXSX-HYARGMPZSA-N
• XLogP: 5.69
• TPSA: 193.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666871) is 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2nc(/C=C(\C#N)c3nc4ccccc4s3)oc2c1.

What is the InChIKey of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is XNIZYPDCRBBXSX-HYARGMPZSA-N. The full InChI is InChI=1S/C34H28N10O4S/c1-44(23-10-11-24-26(15-23)48-28(40-24)14-22(16-35)32-41-25-4-2-3-5-27(25)49-32)12-13-46-34(45)37-17-20-6-8-21(9-7-20)18-47-31-29-30(39-19-38-29)42-33(36)43-31/h2-11,14-15,19H,12-13,17-18H2,1H3,(H,37,45)(H3,36,38,39,42,43)/b22-14+.

What are the key properties of 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 672.73 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-1,3-benzoxazol-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).