3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

C32H39N7O3S — CID 139298246

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (PubChem CID 139298246) has the molecular formula C32H39N7O3S and a molecular weight of 601.78 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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
• PubChem CID: 139298246
• Molecular Formula: C32H39N7O3S
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.28
• 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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C)CC1
• InChI: InChI=1S/C32H39N7O3S/c1-25-22-28(13-12-26(25)8-7-21-41-32(40)34-15-16-38-19-17-37(2)18-20-38)42-24-30-35-36-31(43-29-10-4-3-5-11-29)39(30)27-9-6-14-33-23-27/h4,6,9-10,12-14,22-23,29H,3,5,11,15-21,24H2,1-2H3,(H,34,40)
• InChIKey: LZFRXVDFWSICKZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (CID 139298246) 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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C)CC1.

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

The InChIKey is LZFRXVDFWSICKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3S/c1-25-22-28(13-12-26(25)8-7-21-41-32(40)34-15-16-38-19-17-37(2)18-20-38)42-24-30-35-36-31(43-29-10-4-3-5-11-29)39(30)27-9-6-14-33-23-27/h4,6,9-10,12-14,22-23,29H,3,5,11,15-21,24H2,1-2H3,(H,34,40).

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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 601.78 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 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 N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 139298246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).