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

C20H19N5O4S — CID 108782939

IUPAC6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C20H19N5O4S/c1-13-19(22-16-5-3-2-4-15(16)21-13)24-8-10-25(11-9-24)30(27,28)14-6-7-17-18(12-14)29-20(26)23-17/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyLCBQCXRBQFFCTM-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.88
Rot. Bonds3

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

6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 108782939) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID108782939
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C20H19N5O4S/c1-13-19(22-16-5-3-2-4-15(16)21-13)24-8-10-25(11-9-24)30(27,28)14-6-7-17-18(12-14)29-20(26)23-17/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyLCBQCXRBQFFCTM-UHFFFAOYSA-N
XLogP1.88
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 108782939) is 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is LCBQCXRBQFFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-13-19(22-16-5-3-2-4-15(16)21-13)24-8-10-25(11-9-24)30(27,28)14-6-7-17-18(12-14)29-20(26)23-17/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 425.47 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 108782939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).