5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole

C19H18ClFN2O3S — CID 56587003

IUPAC5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-15-4-5-18-17(11-15)22-19(26-18)14-6-8-23(9-7-14)27(24,25)12-13-2-1-3-16(21)10-13/h1-5,10-11,14H,6-9,12H2
InChIKeyWZDPUENROOGCLQ-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.33
Rot. Bonds4

About 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole

5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 56587003) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID56587003
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H18ClFN2O3S/c20-15-4-5-18-17(11-15)22-19(26-18)14-6-8-23(9-7-14)27(24,25)12-13-2-1-3-16(21)10-13/h1-5,10-11,14H,6-9,12H2
InChIKeyWZDPUENROOGCLQ-UHFFFAOYSA-N
XLogP4.33
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Chloro-2-benzoxazolyl)benzenamine
CID 721056
Benzoxazole, 5-chloro-2-phenyl-
CID 773072
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 153526180
benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt
CID 104039
2-(4-Benzooxazol-2-yl-piperidine-1-sulfonyl)-benzoic acid methyl ester
CID 654922
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2095832
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
5-Chloro-3-ethyl-2-{2-[methyl(phenyl)amino]vinyl}-1,3-benzoxazol-3-ium ethyl sulfate
CID 11979306
4-Benzoxazol-2-ylpiperidyl 4-chlorophenyl ketone
CID 16015175
(2E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 16015197
(2E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 16015199
4-Benzoxazol-2-ylpiperidyl 3-chlorophenyl ketone
CID 16015238

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole (CID 56587003) is 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole is O=S(=O)(Cc1cccc(F)c1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is WZDPUENROOGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c20-15-4-5-18-17(11-15)22-19(26-18)14-6-8-23(9-7-14)27(24,25)12-13-2-1-3-16(21)10-13/h1-5,10-11,14H,6-9,12H2.
What are the key properties of 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole?
5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 408.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 56587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).