5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione

C16H22N2O3S2 — CID 2361031

IUPAC5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESCCS(=O)(=O)c1ccc2oc(=S)n(CN3CCC(C)CC3)c2c1
InChIInChI=1S/C16H22N2O3S2/c1-3-23(19,20)13-4-5-15-14(10-13)18(16(22)21-15)11-17-8-6-12(2)7-9-17/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyACUIFBHSKOVLQN-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.45
Rot. Bonds4

About 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione

5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione (PubChem CID 2361031) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
PubChem CID2361031
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESCCS(=O)(=O)c1ccc2oc(=S)n(CN3CCC(C)CC3)c2c1
InChIInChI=1S/C16H22N2O3S2/c1-3-23(19,20)13-4-5-15-14(10-13)18(16(22)21-15)11-17-8-6-12(2)7-9-17/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyACUIFBHSKOVLQN-UHFFFAOYSA-N
XLogP3.45
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione
CID 2361103
3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 7399751
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 2118516
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 36698782
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309
3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
CID 30206472
N-(5-methyl-2-pyridinyl)-1-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 55865734
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615140
5-ethylsulfonyl-2-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75132020
5-ethylsulfonyl-2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615135
cyclopropyl-[3-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
CID 75131760
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione (CID 2361031) is 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione is CCS(=O)(=O)c1ccc2oc(=S)n(CN3CCC(C)CC3)c2c1.
What is the InChIKey of 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The InChIKey is ACUIFBHSKOVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-3-23(19,20)13-4-5-15-14(10-13)18(16(22)21-15)11-17-8-6-12(2)7-9-17/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione?
5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione has a molecular weight of 354.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2361031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).