[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone

C21H22N2O4S — CID 31187279

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28(25,26)14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)27-20/h2-9,16H,10-14H2,1H3
InChIKeyHUHGTPJXCAZXFU-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.39
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 31187279) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID31187279
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28(25,26)14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)27-20/h2-9,16H,10-14H2,1H3
InChIKeyHUHGTPJXCAZXFU-UHFFFAOYSA-N
XLogP3.39
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916
3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 31187389
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 16595051

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone (CID 31187279) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is HUHGTPJXCAZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-28(25,26)14-15-6-8-17(9-7-15)21(24)23-12-10-16(11-13-23)20-22-18-4-2-3-5-19(18)27-20/h2-9,16H,10-14H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 398.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 31187279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).