6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C17H21N5O4S — CID 46971295

IUPAC6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cn1
InChIInChI=1S/C17H21N5O4S/c1-2-21-12-13(10-18-21)11-20-5-7-22(8-6-20)27(24,25)14-3-4-15-16(9-14)26-17(23)19-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,19,23)
InChIKeyHKYITNKZGXOIPD-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.84
Rot. Bonds5

About 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 46971295) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID46971295
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCn1cc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cn1
InChIInChI=1S/C17H21N5O4S/c1-2-21-12-13(10-18-21)11-20-5-7-22(8-6-20)27(24,25)14-3-4-15-16(9-14)26-17(23)19-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,19,23)
InChIKeyHKYITNKZGXOIPD-UHFFFAOYSA-N
XLogP0.84
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 46971295) is 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is CCn1cc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cn1.
What is the InChIKey of 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is HKYITNKZGXOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-2-21-12-13(10-18-21)11-20-5-7-22(8-6-20)27(24,25)14-3-4-15-16(9-14)26-17(23)19-15/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,19,23).
What are the key properties of 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 391.45 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46971295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).