3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole

C21H20N4O3S — CID 20972280

IUPAC3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1cccc2cccnc12)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H20N4O3S/c26-29(27,20-9-3-5-16-6-4-10-22-21(16)20)25-13-11-24(12-14-25)15-18-17-7-1-2-8-19(17)28-23-18/h1-10H,11-15H2
InChIKeyAOUXKBBNZPHMTR-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.88
Rot. Bonds4

About 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole

3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole (PubChem CID 20972280) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
PubChem CID20972280
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1cccc2cccnc12)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H20N4O3S/c26-29(27,20-9-3-5-16-6-4-10-22-21(16)20)25-13-11-24(12-14-25)15-18-17-7-1-2-8-19(17)28-23-18/h1-10H,11-15H2
InChIKeyAOUXKBBNZPHMTR-UHFFFAOYSA-N
XLogP2.88
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379757
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
7-[(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methyl]quinolin-8-ol
CID 46837185
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379731
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372

Frequently Asked Questions

What is the IUPAC name of 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole (CID 20972280) is 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole is O=S(=O)(c1cccc2cccnc12)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole?
The InChIKey is AOUXKBBNZPHMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-29(27,20-9-3-5-16-6-4-10-22-21(16)20)25-13-11-24(12-14-25)15-18-17-7-1-2-8-19(17)28-23-18/h1-10H,11-15H2.
What are the key properties of 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole?
3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole has a molecular weight of 408.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 20972280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).