5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione

C12H14N2O3S2 — CID 2440052

IUPAC5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESO=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C12H14N2O3S2/c15-19(16,14-6-2-1-3-7-14)9-4-5-11-10(8-9)13-12(18)17-11/h4-5,8H,1-3,6-7H2,(H,13,18)
InChIKeyNREGMSDBKOWQDD-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.66
Rot. Bonds2

About 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione

5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione (PubChem CID 2440052) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione
PubChem CID2440052
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESO=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCCCC1
InChIInChI=1S/C12H14N2O3S2/c15-19(16,14-6-2-1-3-7-14)9-4-5-11-10(8-9)13-12(18)17-11/h4-5,8H,1-3,6-7H2,(H,13,18)
InChIKeyNREGMSDBKOWQDD-UHFFFAOYSA-N
XLogP2.66
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione (CID 2440052) is 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione is O=S(=O)(c1ccc2oc(=S)[nH]c2c1)N1CCCCC1.
What is the InChIKey of 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is NREGMSDBKOWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c15-19(16,14-6-2-1-3-7-14)9-4-5-11-10(8-9)13-12(18)17-11/h4-5,8H,1-3,6-7H2,(H,13,18).
What are the key properties of 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione?
5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 298.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-ylsulfonyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2440052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).