1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H37N5O2S — CID 43867349

IUPAC1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C(C)C)cc1
InChIInChI=1S/C28H37N5O2S/c1-20(2)23-11-13-25(14-12-23)35-22(5)27-29-30-28(33(27)21(3)4)36-19-26(34)32-17-15-31(16-18-32)24-9-7-6-8-10-24/h6-14,20-22H,15-19H2,1-5H3
InChIKeyVIEHHMVFVWQISR-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.56
Rot. Bonds9

About 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43867349) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43867349
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C(C)C)cc1
InChIInChI=1S/C28H37N5O2S/c1-20(2)23-11-13-25(14-12-23)35-22(5)27-29-30-28(33(27)21(3)4)36-19-26(34)32-17-15-31(16-18-32)24-9-7-6-8-10-24/h6-14,20-22H,15-19H2,1-5H3
InChIKeyVIEHHMVFVWQISR-UHFFFAOYSA-N
XLogP5.56
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884221
3-[[2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43867379
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867734
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867322
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867492
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867577
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884407
N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40814429
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43884338
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869629

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43867349) is 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C(C)C)cc1.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VIEHHMVFVWQISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-20(2)23-11-13-25(14-12-23)35-22(5)27-29-30-28(33(27)21(3)4)36-19-26(34)32-17-15-31(16-18-32)24-9-7-6-8-10-24/h6-14,20-22H,15-19H2,1-5H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 507.70 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).