3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

C31H40N6O4S — CID 167011205

About 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate

3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (PubChem CID 167011205) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 g/mol. Its IUPAC name is 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
• PubChem CID: 167011205
• Molecular Formula: C31H40N6O4S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.28
• IUPAC Name: 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
• SMILES: Cc1cc(OCc2cnc(SC(C)O)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C(C)C)CC1
• InChI: InChI=1S/C31H40N6O4S/c1-23(2)36-16-14-35(15-17-36)13-12-33-31(39)40-18-6-7-26-9-10-29(19-24(26)3)41-22-28-21-34-30(42-25(4)38)37(28)27-8-5-11-32-20-27/h5,8-11,19-21,23,25,38H,12-18,22H2,1-4H3,(H,33,39)
• InChIKey: OVAAMUBPGPZOKF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?

The IUPAC name of 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate (CID 167011205) is 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate.

What is the SMILES notation for 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?

The canonical SMILES for 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is Cc1cc(OCc2cnc(SC(C)O)n2-c2cccnc2)ccc1C#CCOC(=O)NCCN1CCN(C(C)C)CC1.

What is the InChIKey of 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?

The InChIKey is OVAAMUBPGPZOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-23(2)36-16-14-35(15-17-36)13-12-33-31(39)40-18-6-7-26-9-10-29(19-24(26)3)41-22-28-21-34-30(42-25(4)38)37(28)27-8-5-11-32-20-27/h5,8-11,19-21,23,25,38H,12-18,22H2,1-4H3,(H,33,39).

What are the key properties of 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate?

3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 592.77 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 167011205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).