3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate

C38H48N6O3S — CID 152810630

About 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate (PubChem CID 152810630) has the molecular formula C38H48N6O3S and a molecular weight of 668.91 g/mol. Its IUPAC name is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate.

Molecular Properties

• Compound Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate
• PubChem CID: 152810630
• Molecular Formula: C38H48N6O3S
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.35
• IUPAC Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)CCC1(N2CCN(C(C)C)CC2)CCC1
• InChI: InChI=1S/C38H48N6O3S/c1-29(2)42-21-23-43(24-22-42)38(17-9-18-38)19-16-36(45)46-25-8-10-31-14-15-33(26-30(31)3)47-28-35-40-41-37(48-34-12-5-4-6-13-34)44(35)32-11-7-20-39-27-32/h5,7,11-12,14-15,20,26-27,29,34H,4,6,9,13,16-19,21-25,28H2,1-3H3
• InChIKey: SQXRMCPUGFEOLH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 85.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate?

The IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate (CID 152810630) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate.

What is the SMILES notation for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate?

The canonical SMILES for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)CCC1(N2CCN(C(C)C)CC2)CCC1.

What is the InChIKey of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate?

The InChIKey is SQXRMCPUGFEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O3S/c1-29(2)42-21-23-43(24-22-42)38(17-9-18-38)19-16-36(45)46-25-8-10-31-14-15-33(26-30(31)3)47-28-35-40-41-37(48-34-12-5-4-6-13-34)44(35)32-11-7-20-39-27-32/h5,7,11-12,14-15,20,26-27,29,34H,4,6,9,13,16-19,21-25,28H2,1-3H3.

What are the key properties of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate?

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate has a molecular weight of 668.91 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 3-[1-(4-propan-2-ylpiperazin-1-yl)cyclobutyl]propanoate is sourced from PubChem (CID 152810630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).