2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone

C30H34ClN3O4 — CID 110081613

IUPAC2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C30H34ClN3O4/c1-22-27(28(32-38-22)24-12-6-7-13-25(24)31)29(36)34-18-14-30(15-19-34,21-37-23-10-4-2-5-11-23)20-26(35)33-16-8-3-9-17-33/h2,4-7,10-13H,3,8-9,14-21H2,1H3
InChIKeyRHHAWLXLAOBUKA-UHFFFAOYSA-N
MW536.07 g/mol
LogP6.01
Rot. Bonds7

About 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110081613) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110081613
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C30H34ClN3O4/c1-22-27(28(32-38-22)24-12-6-7-13-25(24)31)29(36)34-18-14-30(15-19-34,21-37-23-10-4-2-5-11-23)20-26(35)33-16-8-3-9-17-33/h2,4-7,10-13H,3,8-9,14-21H2,1H3
InChIKeyRHHAWLXLAOBUKA-UHFFFAOYSA-N
XLogP6.01
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081701
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125001323
2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081008
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124995083
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251237
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[1-(6-methylpyridine-3-carbonyl)-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990482
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56872743
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110081613) is 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is RHHAWLXLAOBUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c1-22-27(28(32-38-22)24-12-6-7-13-25(24)31)29(36)34-18-14-30(15-19-34,21-37-23-10-4-2-5-11-23)20-26(35)33-16-8-3-9-17-33/h2,4-7,10-13H,3,8-9,14-21H2,1H3.
What are the key properties of 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 536.07 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).