ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate

C30H33N5O3S — CID 57406879

About ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 57406879) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 57406879
• Molecular Formula: C30H33N5O3S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)C2=CCC(CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(C)cc3)=N2)C1
• InChI: InChI=1S/C30H33N5O3S/c1-4-38-29(37)23-6-5-17-34(18-23)28(36)26-16-13-24(31-26)19-39-30-33-32-27(22-11-7-20(2)8-12-22)35(30)25-14-9-21(3)10-15-25/h7-12,14-16,23H,4-6,13,17-19H2,1-3H3
• InChIKey: UONRQFMAVZBNPW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 89.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 57406879) is ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2=CCC(CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(C)cc3)=N2)C1.

What is the InChIKey of ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate?

The InChIKey is UONRQFMAVZBNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-4-38-29(37)23-6-5-17-34(18-23)28(36)26-16-13-24(31-26)19-39-30-33-32-27(22-11-7-20(2)8-12-22)35(30)25-14-9-21(3)10-15-25/h7-12,14-16,23H,4-6,13,17-19H2,1-3H3.

What are the key properties of ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 57406879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).