5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C16H18N4O4S — CID 72844155

IUPAC5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCn1ccnc1C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H18N4O4S/c1-19-9-6-17-15(19)11-4-7-20(8-5-11)25(22,23)12-2-3-14-13(10-12)18-16(21)24-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyRAXLTHASOUZGJD-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.42
Rot. Bonds3

About 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 72844155) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID72844155
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCn1ccnc1C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H18N4O4S/c1-19-9-6-17-15(19)11-4-7-20(8-5-11)25(22,23)12-2-3-14-13(10-12)18-16(21)24-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyRAXLTHASOUZGJD-UHFFFAOYSA-N
XLogP1.42
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 72844155) is 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cn1ccnc1C1CCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is RAXLTHASOUZGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-19-9-6-17-15(19)11-4-7-20(8-5-11)25(22,23)12-2-3-14-13(10-12)18-16(21)24-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 362.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 72844155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).