2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone

C14H16N2O2S — CID 56813264

IUPAC2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCSCC1
InChIInChI=1S/C14H16N2O2S/c17-14(16-6-3-8-19-9-7-16)10-12-11-4-1-2-5-13(11)18-15-12/h1-2,4-5H,3,6-10H2
InChIKeyCYYSYZBLBLSSJE-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.34
Rot. Bonds2

About 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 56813264) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID56813264
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCSCC1
InChIInChI=1S/C14H16N2O2S/c17-14(16-6-3-8-19-9-7-16)10-12-11-4-1-2-5-13(11)18-15-12/h1-2,4-5H,3,6-10H2
InChIKeyCYYSYZBLBLSSJE-UHFFFAOYSA-N
XLogP2.34
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874936
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone (CID 56813264) is 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCCSCC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is CYYSYZBLBLSSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(16-6-3-8-19-9-7-16)10-12-11-4-1-2-5-13(11)18-15-12/h1-2,4-5H,3,6-10H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 276.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 56813264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).