[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

C21H21ClN2O3S — CID 94516608

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C21H21ClN2O3S/c1-28(26)13-14-3-2-4-16(11-14)21(25)24-9-7-15(8-10-24)20-23-18-12-17(22)5-6-19(18)27-20/h2-6,11-12,15H,7-10,13H2,1H3/t28-/m0/s1
InChIKeyUXDQILZFCSFYNL-NDEPHWFRSA-N
MW416.93 g/mol
LogP4.38
Rot. Bonds4

About [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (PubChem CID 94516608) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
PubChem CID94516608
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1
InChIInChI=1S/C21H21ClN2O3S/c1-28(26)13-14-3-2-4-16(11-14)21(25)24-9-7-15(8-10-24)20-23-18-12-17(22)5-6-19(18)27-20/h2-6,11-12,15H,7-10,13H2,1H3/t28-/m0/s1
InChIKeyUXDQILZFCSFYNL-NDEPHWFRSA-N
XLogP4.38
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone with MolForge

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Related Compounds

3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47089265
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
CID 55866099
(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]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204
[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]-(4,5-dimethylthiophen-2-yl)methanone
CID 87020176
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119856640
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2H-chromen-3-yl)methanone
CID 55767338

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (CID 94516608) is [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is C[S@](=O)Cc1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)c1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The InChIKey is UXDQILZFCSFYNL-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-28(26)13-14-3-2-4-16(11-14)21(25)24-9-7-15(8-10-24)20-23-18-12-17(22)5-6-19(18)27-20/h2-6,11-12,15H,7-10,13H2,1H3/t28-/m0/s1.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone has a molecular weight of 416.93 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is sourced from PubChem (CID 94516608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).