[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C16H20N2O4S — CID 95930477

IUPAC[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCOCCOC1CCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1
InChIInChI=1S/C16H20N2O4S/c1-20-8-9-21-12-4-6-18(7-5-12)15(19)11-2-3-13-14(10-11)22-16(23)17-13/h2-3,10,12H,4-9H2,1H3,(H,17,23)
InChIKeyKWQUTWUBHZXLEY-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.76
Rot. Bonds5

About [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 95930477) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID95930477
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESCOCCOC1CCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1
InChIInChI=1S/C16H20N2O4S/c1-20-8-9-21-12-4-6-18(7-5-12)15(19)11-2-3-13-14(10-11)22-16(23)17-13/h2-3,10,12H,4-9H2,1H3,(H,17,23)
InChIKeyKWQUTWUBHZXLEY-UHFFFAOYSA-N
XLogP2.76
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 95930477) is [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is COCCOC1CCN(C(=O)c2ccc3[nH]c(=S)oc3c2)CC1.
What is the InChIKey of [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is KWQUTWUBHZXLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-20-8-9-21-12-4-6-18(7-5-12)15(19)11-2-3-13-14(10-11)22-16(23)17-13/h2-3,10,12H,4-9H2,1H3,(H,17,23).
What are the key properties of [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 336.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)piperidin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 95930477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).