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

C29H34N6O3S — CID 20885821

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

1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 20885821) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 20885821
• Molecular Formula: C29H34N6O3S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)s2)cc1
• InChI: InChI=1S/C29H34N6O3S/c1-3-38-26-12-8-23(9-13-26)30-20-24-5-4-16-35(24)29-33-32-28(39-29)34-17-14-22(15-18-34)27(36)31-19-21-6-10-25(37-2)11-7-21/h4-13,16,22,30H,3,14-15,17-20H2,1-2H3,(H,31,36)
• InChIKey: VDEZDZKSQGMKSK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 20885821) is 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)s2)cc1.

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

The InChIKey is VDEZDZKSQGMKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-3-38-26-12-8-23(9-13-26)30-20-24-5-4-16-35(24)29-33-32-28(39-29)34-17-14-22(15-18-34)27(36)31-19-21-6-10-25(37-2)11-7-21/h4-13,16,22,30H,3,14-15,17-20H2,1-2H3,(H,31,36).

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

1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 546.70 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20885821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).