3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one

C13H16N2O2S — CID 56813268

IUPAC3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCCSCC1
InChIInChI=1S/C13H16N2O2S/c16-13-15(10-14-6-3-8-18-9-7-14)11-4-1-2-5-12(11)17-13/h1-2,4-5H,3,6-10H2
InChIKeyBIDOIQRDTQTWIH-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.99
Rot. Bonds2

About 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one

3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 56813268) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID56813268
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCCSCC1
InChIInChI=1S/C13H16N2O2S/c16-13-15(10-14-6-3-8-18-9-7-14)11-4-1-2-5-12(11)17-13/h1-2,4-5H,3,6-10H2
InChIKeyBIDOIQRDTQTWIH-UHFFFAOYSA-N
XLogP1.99
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9206469
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzoxazol-2-one
CID 25377942
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 2497260
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-(2-ethylphenyl)-2-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8932847
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 27074799
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42911287

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one (CID 56813268) is 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CN1CCCSCC1.
What is the InChIKey of 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is BIDOIQRDTQTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c16-13-15(10-14-6-3-8-18-9-7-14)11-4-1-2-5-12(11)17-13/h1-2,4-5H,3,6-10H2.
What are the key properties of 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one?
3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 264.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepan-4-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 56813268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).