2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide

C19H22ClN3O4 — CID 110078802

IUPAC2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
SMILESCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(N)=O)C1
InChIInChI=1S/C19H22ClN3O4/c1-11-18(12(2)27-22-11)19(25)23-7-6-16(13(10-23)8-17(21)24)26-15-5-3-4-14(20)9-15/h3-5,9,13,16H,6-8,10H2,1-2H3,(H2,21,24)/t13-,16-/m0/s1
InChIKeyNWVFLJQTGDFZMQ-BBRMVZONSA-N
MW391.86 g/mol
LogP2.73
Rot. Bonds5

About 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide

2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide (PubChem CID 110078802) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
PubChem CID110078802
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide
SMILESCc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(N)=O)C1
InChIInChI=1S/C19H22ClN3O4/c1-11-18(12(2)27-22-11)19(25)23-7-6-16(13(10-23)8-17(21)24)26-15-5-3-4-14(20)9-15/h3-5,9,13,16H,6-8,10H2,1-2H3,(H2,21,24)/t13-,16-/m0/s1
InChIKeyNWVFLJQTGDFZMQ-BBRMVZONSA-N
XLogP2.73
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-4-(3-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-3-yl]acetamide
CID 110078816
2-[(3S,4S)-4-(3-chlorophenoxy)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110078798
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]acetamide
CID 110079978
2-[(3S,4S)-4-(3-bromophenoxy)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079662
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]acetamide
CID 110079952
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-bromophenoxy)piperidin-3-yl]acetamide
CID 110079678
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
1-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110078837
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]methanone
CID 171142540

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide (CID 110078802) is 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide is Cc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(N)=O)C1.
What is the InChIKey of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide?
The InChIKey is NWVFLJQTGDFZMQ-BBRMVZONSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-11-18(12(2)27-22-11)19(25)23-7-6-16(13(10-23)8-17(21)24)26-15-5-3-4-14(20)9-15/h3-5,9,13,16H,6-8,10H2,1-2H3,(H2,21,24)/t13-,16-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide?
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide has a molecular weight of 391.86 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(3-chlorophenoxy)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 110078802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).