N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C30H36N6O4S — CID 46260812

About N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 46260812) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 46260812
• Molecular Formula: C30H36N6O4S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.25
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)s2)cc1
• InChI: InChI=1S/C30H36N6O4S/c1-4-40-25-10-8-23(9-11-25)31-20-24-6-5-15-36(24)30-34-33-29(41-30)35-16-13-22(14-17-35)28(37)32-19-21-7-12-26(38-2)27(18-21)39-3/h5-12,15,18,22,31H,4,13-14,16-17,19-20H2,1-3H3,(H,32,37)
• InChIKey: FLHTYZXCVZWEFJ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 46260812) is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)s2)cc1.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is FLHTYZXCVZWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-4-40-25-10-8-23(9-11-25)31-20-24-6-5-15-36(24)30-34-33-29(41-30)35-16-13-22(14-17-35)28(37)32-19-21-7-12-26(38-2)27(18-21)39-3/h5-12,15,18,22,31H,4,13-14,16-17,19-20H2,1-3H3,(H,32,37).

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).