[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone

C17H21N3O4 — CID 124568909

IUPAC[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
SMILESCOc1cc(N[C@H]2CCCN(C(=O)c3ccon3)C2)cc(OC)c1
InChIInChI=1S/C17H21N3O4/c1-22-14-8-13(9-15(10-14)23-2)18-12-4-3-6-20(11-12)17(21)16-5-7-24-19-16/h5,7-10,12,18H,3-4,6,11H2,1-2H3/t12-/m0/s1
InChIKeyHPGSXUDVJVXVRV-LBPRGKRZSA-N
MW331.37 g/mol
LogP2.41
Rot. Bonds5

About [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone

[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone (PubChem CID 124568909) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
PubChem CID124568909
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
SMILESCOc1cc(N[C@H]2CCCN(C(=O)c3ccon3)C2)cc(OC)c1
InChIInChI=1S/C17H21N3O4/c1-22-14-8-13(9-15(10-14)23-2)18-12-4-3-6-20(11-12)17(21)16-5-7-24-19-16/h5,7-10,12,18H,3-4,6,11H2,1-2H3/t12-/m0/s1
InChIKeyHPGSXUDVJVXVRV-LBPRGKRZSA-N
XLogP2.41
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124595299
[(3R)-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 177272408
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 100908584
ethyl N-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]carbamate
CID 75417290
3-(3,5-dimethoxyanilino)-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 71849001
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
3-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 71848941
3-amino-1-[3-(3,5-dimethoxyanilino)piperidin-1-yl]butan-1-one
CID 120873076
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
6-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 154771492
[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone (CID 124568909) is [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone is COc1cc(N[C@H]2CCCN(C(=O)c3ccon3)C2)cc(OC)c1.
What is the InChIKey of [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The InChIKey is HPGSXUDVJVXVRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-22-14-8-13(9-15(10-14)23-2)18-12-4-3-6-20(11-12)17(21)16-5-7-24-19-16/h5,7-10,12,18H,3-4,6,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone has a molecular weight of 331.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 124568909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).