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

C28H27N5O3S — CID 11713253

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

N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide (PubChem CID 11713253) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
• PubChem CID: 11713253
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide
• SMILES: C=CCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C28H27N5O3S/c1-2-13-32(28-31-26(19-37-28)24-7-4-8-25(15-24)33(35)36)18-20-9-11-23(12-10-20)27(34)30-17-22-6-3-5-21(14-22)16-29/h2-12,14-15,19H,1,13,16-18,29H2,(H,30,34)
• InChIKey: KQKZQAKMZXPYPP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide (CID 11713253) is N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide.

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

The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide is C=CCN(Cc1ccc(C(=O)NCc2cccc(CN)c2)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is KQKZQAKMZXPYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-2-13-32(28-31-26(19-37-28)24-7-4-8-25(15-24)33(35)36)18-20-9-11-23(12-10-20)27(34)30-17-22-6-3-5-21(14-22)16-29/h2-12,14-15,19H,1,13,16-18,29H2,(H,30,34).

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

N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide has a molecular weight of 513.62 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzamide is sourced from PubChem (CID 11713253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).