1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

C26H30N6OS — CID 171071179

IUPAC1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H30N6OS/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3/b27-18+,28-25+
InChIKeyOZQOXUYUCLKGEH-TVLFCFFTSA-N
MW474.63 g/mol
LogP5.59
Rot. Bonds4

About 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine (PubChem CID 171071179) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine.

Molecular Properties

Compound Name1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
PubChem CID171071179
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H30N6OS/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3/b27-18+,28-25+
InChIKeyOZQOXUYUCLKGEH-TVLFCFFTSA-N
XLogP5.59
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The IUPAC name of 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine (CID 171071179) is 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine.
What is the SMILES notation for 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The canonical SMILES for 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine is [H]/N=C(\C)N1/C(=N/[H])C(Cc2ncco2)N=C(c2ccc(N3CCCCC3)cc2)c2c1sc(C)c2C.
What is the InChIKey of 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
The InChIKey is OZQOXUYUCLKGEH-TVLFCFFTSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-16-17(2)34-26-23(16)24(19-7-9-20(10-8-19)31-12-5-4-6-13-31)30-21(15-22-29-11-14-33-22)25(28)32(26)18(3)27/h7-11,14,21,27-28H,4-6,12-13,15H2,1-3H3/b27-18+,28-25+.
What are the key properties of 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine?
1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine has a molecular weight of 474.63 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-6,7-dimethyl-3-(1,3-oxazol-2-ylmethyl)-5-(4-piperidin-1-ylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine is sourced from PubChem (CID 171071179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).