N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide

C26H34ClN7OS — CID 144913632

About N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 144913632) has the molecular formula C26H34ClN7OS and a molecular weight of 528.13 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 144913632
• Molecular Formula: C26H34ClN7OS
• Molecular Weight: 528.13 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CNC(=O)CCN2CCN(C)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C26H34ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)31-21(25(29)34(26)18(3)28)15-30-22(35)9-10-33-13-11-32(4)12-14-33/h5-8,21,28-29H,9-15H2,1-4H3,(H,30,35)/b28-18+,29-25+
• InChIKey: QFYNXTNSJZDYIQ-BBCXFFAXSA-N
• XLogP: 3.77
• TPSA: 98.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.13
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 144913632) is N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide is [H]/N=C(\C)N1/C(=N/[H])C(CNC(=O)CCN2CCN(C)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is QFYNXTNSJZDYIQ-BBCXFFAXSA-N. The full InChI is InChI=1S/C26H34ClN7OS/c1-16-17(2)36-26-23(16)24(19-5-7-20(27)8-6-19)31-21(25(29)34(26)18(3)28)15-30-22(35)9-10-33-13-11-32(4)12-14-33/h5-8,21,28-29H,9-15H2,1-4H3,(H,30,35)/b28-18+,29-25+.

What are the key properties of N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide?

N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 528.13 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 144913632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).