N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide

C28H26Cl2N4OS — CID 23856623

About N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide

N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide (PubChem CID 23856623) has the molecular formula C28H26Cl2N4OS and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
• PubChem CID: 23856623
• Molecular Formula: C28H26Cl2N4OS
• Molecular Weight: 537.52 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
• SMILES: C=CCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C28H26Cl2N4OS/c1-2-12-34(28-33-26(18-36-28)23-10-11-24(29)25(30)14-23)17-19-6-8-22(9-7-19)27(35)32-16-21-5-3-4-20(13-21)15-31/h2-11,13-14,18H,1,12,15-17,31H2,(H,32,35)
• InChIKey: YOXCGSGTKQDXGH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide?

The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide (CID 23856623) is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide.

What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide?

The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide is C=CCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide?

The InChIKey is YOXCGSGTKQDXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4OS/c1-2-12-34(28-33-26(18-36-28)23-10-11-24(29)25(30)14-23)17-19-6-8-22(9-7-19)27(35)32-16-21-5-3-4-20(13-21)15-31/h2-11,13-14,18H,1,12,15-17,31H2,(H,32,35).

What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide?

N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide has a molecular weight of 537.52 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide is sourced from PubChem (CID 23856623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).