2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone

C21H27N5O2S — CID 90560962

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)c1nccn1CCN1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H27N5O2S/c1-16(2)20-22-7-8-26(20)14-11-24-9-12-25(13-10-24)19(27)15-29-21-23-17-5-3-4-6-18(17)28-21/h3-8,16H,9-15H2,1-2H3
InChIKeyBSEAZIWBAMWKLJ-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.08
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 90560962) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID90560962
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)c1nccn1CCN1CCN(C(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H27N5O2S/c1-16(2)20-22-7-8-26(20)14-11-24-9-12-25(13-10-24)19(27)15-29-21-23-17-5-3-4-6-18(17)28-21/h3-8,16H,9-15H2,1-2H3
InChIKeyBSEAZIWBAMWKLJ-UHFFFAOYSA-N
XLogP3.08
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
CID 395772
7-(2-Benzoxazol-2-ylthioethyl)-8-bromo-3-methyl-1,3,7-trihydropurine-2,6-dione
CID 662941
2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)benzo[d]oxazole
CID 716574
US11518767, Example 4
CID 142608603
7-[3-(Benzooxazol-2-ylsulfanyl)-propyl]-3-methyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 647184
N-Cyclopentyl-2-[3-(2-methoxy-phenyl)-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl]-acetamide
CID 653588
2-[3-(2-Methoxy-phenyl)-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 653778
7-(3-(benzo[d]oxazol-2-ylthio)propyl)-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 658118
2-(((6-Chloroimidazo[1,2-a]pyridin-2-yl)methyl)thio)benzo[d]oxazole
CID 658360
2-[(3-Methylimidazo[2,1-b][1,3]thiazol-6-yl)methylsulfanyl]-1,3-benzoxazole
CID 658403
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 661996
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666257

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone (CID 90560962) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone is CC(C)c1nccn1CCN1CCN(C(=O)CSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is BSEAZIWBAMWKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-16(2)20-22-7-8-26(20)14-11-24-9-12-25(13-10-24)19(27)15-29-21-23-17-5-3-4-6-18(17)28-21/h3-8,16H,9-15H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 413.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90560962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).