N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide

C29H36N6O6S — CID 54770015

About N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide

N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide (PubChem CID 54770015) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide
• PubChem CID: 54770015
• Molecular Formula: C29H36N6O6S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC
• InChI: InChI=1S/C29H36N6O6S/c1-38-23-9-7-20(25(39-2)26(23)40-3)18-35-12-10-34(11-13-35)14-15-41-22-8-6-19(27(36)33-29(30)31)17-21(22)32-28(37)24-5-4-16-42-24/h4-9,16-17H,10-15,18H2,1-3H3,(H,32,37)(H4,30,31,33,36)
• InChIKey: DJNNIAKTOAOWIO-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide (CID 54770015) is N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC.

What is the InChIKey of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide?

The InChIKey is DJNNIAKTOAOWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-38-23-9-7-20(25(39-2)26(23)40-3)18-35-12-10-34(11-13-35)14-15-41-22-8-6-19(27(36)33-29(30)31)17-21(22)32-28(37)24-5-4-16-42-24/h4-9,16-17H,10-15,18H2,1-3H3,(H,32,37)(H4,30,31,33,36).

What are the key properties of N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide?

N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide has a molecular weight of 596.71 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(diaminomethylidenecarbamoyl)-2-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54770015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).