1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone

C17H17N3O2S — CID 77088988

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H17N3O2S/c21-16(11-13-5-10-23-12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)22-17/h1-5,10,12H,6-9,11H2
InChIKeyLYSBXQGLZKLFRH-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 77088988) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
PubChem CID77088988
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H17N3O2S/c21-16(11-13-5-10-23-12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)22-17/h1-5,10,12H,6-9,11H2
InChIKeyLYSBXQGLZKLFRH-UHFFFAOYSA-N
XLogP2.78
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596631
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99973421
1-[4-(3-aminophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 43461699
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 90649665

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone (CID 77088988) is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is LYSBXQGLZKLFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-16(11-13-5-10-23-12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)22-17/h1-5,10,12H,6-9,11H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 327.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 77088988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).