5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione

C15H20ClN2OS+ — CID 2402773

IUPAC5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione
SMILESCC[C@@H]1CCCC[NH+]1Cn1c(=S)oc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2OS/c1-2-12-5-3-4-8-17(12)10-18-13-9-11(16)6-7-14(13)19-15(18)20/h6-7,9,12H,2-5,8,10H2,1H3/p+1/t12-/m1/s1
InChIKeyISRQBYGQIODALG-GFCCVEGCSA-O
MW311.86 g/mol
LogP3.42
Rot. Bonds3

About 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione

5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione (PubChem CID 2402773) has the molecular formula C15H20ClN2OS+ and a molecular weight of 311.86 g/mol. Its IUPAC name is 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione
PubChem CID2402773
Molecular FormulaC15H20ClN2OS+
Molecular Weight311.86 g/mol
Exact Mass311.10
IUPAC Name5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione
SMILESCC[C@@H]1CCCC[NH+]1Cn1c(=S)oc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN2OS/c1-2-12-5-3-4-8-17(12)10-18-13-9-11(16)6-7-14(13)19-15(18)20/h6-7,9,12H,2-5,8,10H2,1H3/p+1/t12-/m1/s1
InChIKeyISRQBYGQIODALG-GFCCVEGCSA-O
XLogP3.42
TPSA22.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
CID 78847839
6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione
CID 171981405
3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 7399751
5-chloro-3-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-one
CID 82105315
5-(5-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)imidazolidine-2,4-dione
CID 10469072
5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
CID 42950436
5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 94552383
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
N-cyclohexyl-N-methyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4133200
1-[(5-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 47023313
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one
CID 6929212

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione (CID 2402773) is 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione is CC[C@@H]1CCCC[NH+]1Cn1c(=S)oc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione?
The InChIKey is ISRQBYGQIODALG-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H19ClN2OS/c1-2-12-5-3-4-8-17(12)10-18-13-9-11(16)6-7-14(13)19-15(18)20/h6-7,9,12H,2-5,8,10H2,1H3/p+1/t12-/m1/s1.
What are the key properties of 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione?
5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione has a molecular weight of 311.86 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2402773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).