2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

C15H18F3N3O3S — CID 142676359

IUPAC2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2oc(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3OS.C2HF3O2/c1-2-4-12-11(3-1)15-13(17-12)18-10-9-16-7-5-14-6-8-16;3-2(4,5)1(6)7/h1-4,14H,5-10H2;(H,6,7)
InChIKeyDBKVQZIFIXKAKJ-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.46
Rot. Bonds4

About 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid

2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (PubChem CID 142676359) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
PubChem CID142676359
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2oc(SCCN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3OS.C2HF3O2/c1-2-4-12-11(3-1)15-13(17-12)18-10-9-16-7-5-14-6-8-16;3-2(4,5)1(6)7/h1-4,14H,5-10H2;(H,6,7)
InChIKeyDBKVQZIFIXKAKJ-UHFFFAOYSA-N
XLogP2.46
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 22272817
2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 23092423
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145
2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[4-methoxy-2,6-di(propan-2-yl)phenyl]acetamide
CID 22272847
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204
bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride
CID 87998197
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone
CID 69038480
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid (CID 142676359) is 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2oc(SCCN3CCNCC3)nc2c1.
What is the InChIKey of 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
The InChIKey is DBKVQZIFIXKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS.C2HF3O2/c1-2-4-12-11(3-1)15-13(17-12)18-10-9-16-7-5-14-6-8-16;3-2(4,5)1(6)7/h1-4,14H,5-10H2;(H,6,7).
What are the key properties of 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid?
2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid has a molecular weight of 377.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142676359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).