N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide

C34H40ClF3N6O2S — CID 66640502

About N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide (PubChem CID 66640502) has the molecular formula C34H40ClF3N6O2S and a molecular weight of 689.25 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
• PubChem CID: 66640502
• Molecular Formula: C34H40ClF3N6O2S
• Molecular Weight: 689.25 g/mol
• Exact Mass: 688.26
• IUPAC Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide
• SMILES: CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(N3CCSCC3)cc2C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C34H40ClF3N6O2S/c1-4-43(5-2)14-13-42(3)23-25-7-6-8-26(19-25)32(45)40-31-12-10-27(44-15-17-47-18-16-44)21-28(31)33(46)41-39-22-24-9-11-30(35)29(20-24)34(36,37)38/h6-12,19-22H,4-5,13-18,23H2,1-3H3,(H,40,45)(H,41,46)/b39-22-
• InChIKey: JQSRJMZBLYHYCH-PQKVGRGHSA-N
• XLogP: 6.70
• TPSA: 80.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.25
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide?

The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide (CID 66640502) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide.

What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide?

The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(N3CCSCC3)cc2C(=O)N/N=C\c2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide?

The InChIKey is JQSRJMZBLYHYCH-PQKVGRGHSA-N. The full InChI is InChI=1S/C34H40ClF3N6O2S/c1-4-43(5-2)14-13-42(3)23-25-7-6-8-26(19-25)32(45)40-31-12-10-27(44-15-17-47-18-16-44)21-28(31)33(46)41-39-22-24-9-11-30(35)29(20-24)34(36,37)38/h6-12,19-22H,4-5,13-18,23H2,1-3H3,(H,40,45)(H,41,46)/b39-22-.

What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide?

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide has a molecular weight of 689.25 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-thiomorpholin-4-ylbenzamide is sourced from PubChem (CID 66640502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).