1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone

C17H19N3O4S — CID 99973421

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H19N3O4S/c21-16(11-13-5-10-25(22,23)12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)24-17/h1-5,10,13H,6-9,11-12H2/t13-/m0/s1
InChIKeyPPKRPGQFLUXPMT-ZDUSSCGKSA-N
MW361.42 g/mol
LogP1.42
Rot. Bonds3

About 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone

1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone (PubChem CID 99973421) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
PubChem CID99973421
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H19N3O4S/c21-16(11-13-5-10-25(22,23)12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)24-17/h1-5,10,13H,6-9,11-12H2/t13-/m0/s1
InChIKeyPPKRPGQFLUXPMT-ZDUSSCGKSA-N
XLogP1.42
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 162631918
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656
4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596631
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
4-(1,3-benzoxazol-2-yl)-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxamide
CID 119071283
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone (CID 99973421) is 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone is O=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The InChIKey is PPKRPGQFLUXPMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-16(11-13-5-10-25(22,23)12-13)19-6-8-20(9-7-19)17-18-14-3-1-2-4-15(14)24-17/h1-5,10,13H,6-9,11-12H2/t13-/m0/s1.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone has a molecular weight of 361.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone is sourced from PubChem (CID 99973421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).