tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate

C26H30ClN5O4S — CID 58962973

About tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate (PubChem CID 58962973) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
• PubChem CID: 58962973
• Molecular Formula: C26H30ClN5O4S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.17
• IUPAC Name: tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
• SMILES: COc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(Cl)cc(CN)c2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H30ClN5O4S/c1-15-21(22(32-37-15)18-6-8-20(35-5)9-7-18)23(33)30-24(31-25(34)36-26(2,3)4)29-14-17-10-16(13-28)11-19(27)12-17/h6-12H,13-14,28H2,1-5H3,(H2,29,30,31,33,34)
• InChIKey: IDPMASQHPFYDFH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 127.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate (CID 58962973) is tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate is COc1ccc(-c2nsc(C)c2C(=O)N/C(=N/Cc2cc(Cl)cc(CN)c2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?

The InChIKey is IDPMASQHPFYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-15-21(22(32-37-15)18-6-8-20(35-5)9-7-18)23(33)30-24(31-25(34)36-26(2,3)4)29-14-17-10-16(13-28)11-19(27)12-17/h6-12H,13-14,28H2,1-5H3,(H2,29,30,31,33,34).

What are the key properties of tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate has a molecular weight of 544.08 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 58962973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).