1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C22H20ClN5O2S — CID 55623276

IUPAC1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccnc2)no1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H20ClN5O2S/c23-16-3-4-18-17(12-16)25-22(31-18)14-7-10-28(11-8-14)20(29)6-5-19-26-21(27-30-19)15-2-1-9-24-13-15/h1-4,9,12-14H,5-8,10-11H2
InChIKeyABQAQNRIMSCQKL-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.73
Rot. Bonds5

About 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 55623276) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID55623276
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccnc2)no1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C22H20ClN5O2S/c23-16-3-4-18-17(12-16)25-22(31-18)14-7-10-28(11-8-14)20(29)6-5-19-26-21(27-30-19)15-2-1-9-24-13-15/h1-4,9,12-14H,5-8,10-11H2
InChIKeyABQAQNRIMSCQKL-UHFFFAOYSA-N
XLogP4.73
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 24501910
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16598269
1-(4-phenylmethoxypiperidin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55622804
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
CID 126810807
4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
CID 90647780
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 55455860
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
1-(2,2-dimethylmorpholin-4-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 86981275
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70729423
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 23936131
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 55623276) is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2cccnc2)no1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is ABQAQNRIMSCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-16-3-4-18-17(12-16)25-22(31-18)14-7-10-28(11-8-14)20(29)6-5-19-26-21(27-30-19)15-2-1-9-24-13-15/h1-4,9,12-14H,5-8,10-11H2.
What are the key properties of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 453.96 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 55623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).