3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C22H25N3O3S — CID 86901871

IUPAC3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C22H25N3O3S/c26-29(27,19-10-9-17-5-1-2-6-18(17)15-19)25-13-11-24(12-14-25)16-21-20-7-3-4-8-22(20)28-23-21/h1-2,5-6,9-10,15H,3-4,7-8,11-14,16H2
InChIKeyYNJZOZRXJRDVAQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.21
Rot. Bonds4

About 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901871) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901871
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C22H25N3O3S/c26-29(27,19-10-9-17-5-1-2-6-18(17)15-19)25-13-11-24(12-14-25)16-21-20-7-3-4-8-22(20)28-23-21/h1-2,5-6,9-10,15H,3-4,7-8,11-14,16H2
InChIKeyYNJZOZRXJRDVAQ-UHFFFAOYSA-N
XLogP3.21
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901903
3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901895
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
3-(2-ethoxyphenyl)-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 16593438
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 22208128
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 31321073

Frequently Asked Questions

What is the IUPAC name of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901871) is 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is YNJZOZRXJRDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-29(27,19-10-9-17-5-1-2-6-18(17)15-19)25-13-11-24(12-14-25)16-21-20-7-3-4-8-22(20)28-23-21/h1-2,5-6,9-10,15H,3-4,7-8,11-14,16H2.
What are the key properties of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 411.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).