[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone

C22H23ClN2O4S — CID 55968184

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H23ClN2O4S/c1-2-13-30(27,28)20-6-4-3-5-17(20)22(26)25-11-9-15(10-12-25)21-24-18-14-16(23)7-8-19(18)29-21/h3-8,14-15H,2,9-13H2,1H3
InChIKeyGLZSEPGBUCGUMA-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.68
Rot. Bonds5

About [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone (PubChem CID 55968184) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
PubChem CID55968184
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H23ClN2O4S/c1-2-13-30(27,28)20-6-4-3-5-17(20)22(26)25-11-9-15(10-12-25)21-24-18-14-16(23)7-8-19(18)29-21/h3-8,14-15H,2,9-13H2,1H3
InChIKeyGLZSEPGBUCGUMA-UHFFFAOYSA-N
XLogP4.68
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-cyclobutyloxyphenyl)methanone
CID 86971735
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrrolidin-1-ylquinolin-3-yl)methanone
CID 56514362
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2,7-dimethylquinolin-3-yl)methanone
CID 55866368
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 71939783
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 87020176
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 71891242
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 94516608
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 31889424
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone (CID 55968184) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone is CCCS(=O)(=O)c1ccccc1C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
The InChIKey is GLZSEPGBUCGUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-2-13-30(27,28)20-6-4-3-5-17(20)22(26)25-11-9-15(10-12-25)21-24-18-14-16(23)7-8-19(18)29-21/h3-8,14-15H,2,9-13H2,1H3.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone has a molecular weight of 446.96 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone is sourced from PubChem (CID 55968184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).