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

C30H38N6O6S — CID 54770898

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

N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide (PubChem CID 54770898) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide
• PubChem CID: 54770898
• Molecular Formula: C30H38N6O6S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide
• SMILES: COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C30H38N6O6S/c1-39-25-8-6-21(26(40-2)27(25)41-3)18-36-13-11-35(12-14-36)10-4-15-42-24-7-5-20(28(37)34-30(31)32)17-23(24)33-29(38)22-9-16-43-19-22/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,33,38)(H4,31,32,34,37)
• InChIKey: NKTJGQXYSDJXJE-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide?

The IUPAC name of N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide (CID 54770898) is N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide.

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

The canonical SMILES for N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide is COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC.

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

The InChIKey is NKTJGQXYSDJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-39-25-8-6-21(26(40-2)27(25)41-3)18-36-13-11-35(12-14-36)10-4-15-42-24-7-5-20(28(37)34-30(31)32)17-23(24)33-29(38)22-9-16-43-19-22/h5-9,16-17,19H,4,10-15,18H2,1-3H3,(H,33,38)(H4,31,32,34,37).

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

N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide has a molecular weight of 610.74 g/mol, XLogP of 3.03, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(diaminomethylidenecarbamoyl)-2-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propoxy]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 54770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).