1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one

C16H20N2O2S — CID 4572191

IUPAC1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-12-6-4-5-10-17(12)15(19)9-11-18-13-7-2-3-8-14(13)20-16(18)21/h2-3,7-8,12H,4-6,9-11H2,1H3
InChIKeyYNDYOBDFONGCMN-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.75
Rot. Bonds3

About 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one

1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one (PubChem CID 4572191) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
PubChem CID4572191
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one
SMILESCC1CCCCN1C(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-12-6-4-5-10-17(12)15(19)9-11-18-13-7-2-3-8-14(13)20-16(18)21/h2-3,7-8,12H,4-6,9-11H2,1H3
InChIKeyYNDYOBDFONGCMN-UHFFFAOYSA-N
XLogP3.75
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene)-, sodium salt (1:1)
CID 5702743
1-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-2,5-pyrrolidinedione
CID 3994476
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione
CID 24806893
2-Benzoxazolinone, 3-allyl-
CID 25999
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
Merocyanine 540
CID 4072
sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate
CID 5901322
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
CID 118713687
N-(2-methoxyphenyl)-3-(4-methylpiperazinyl)propanamide
CID 847303

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one (CID 4572191) is 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one is CC1CCCCN1C(=O)CCn1c(=S)oc2ccccc21.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
The InChIKey is YNDYOBDFONGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-6-4-5-10-17(12)15(19)9-11-18-13-7-2-3-8-14(13)20-16(18)21/h2-3,7-8,12H,4-6,9-11H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one?
1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one has a molecular weight of 304.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propan-1-one is sourced from PubChem (CID 4572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).