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

C21H22N4O5S — CID 20934171

IUPAC3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)oc2c1
InChIInChI=1S/C21H22N4O5S/c1-14-3-5-16-18(11-14)29-20(22-16)13-24-7-9-25(10-8-24)31(27,28)15-4-6-17-19(12-15)30-21(26)23(17)2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyWWXJCALYXMYEDH-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.09
Rot. Bonds4

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

3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 20934171) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID20934171
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)oc2c1
InChIInChI=1S/C21H22N4O5S/c1-14-3-5-16-18(11-14)29-20(22-16)13-24-7-9-25(10-8-24)31(27,28)15-4-6-17-19(12-15)30-21(26)23(17)2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyWWXJCALYXMYEDH-UHFFFAOYSA-N
XLogP2.09
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 20934171) is 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is Cc1ccc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)CC3)oc2c1.
What is the InChIKey of 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is WWXJCALYXMYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14-3-5-16-18(11-14)29-20(22-16)13-24-7-9-25(10-8-24)31(27,28)15-4-6-17-19(12-15)30-21(26)23(17)2/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 442.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 20934171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).