[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C21H20Cl2N4O3 — CID 66835598

IUPAC[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4O3/c1-13-18(19(25-30-13)15-5-3-4-6-17(15)29-2)21(28)27-9-7-26(8-10-27)20-16(23)11-14(22)12-24-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyAJCQXGJODOKPLI-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.32
Rot. Bonds4

About [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 66835598) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID66835598
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCOc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4O3/c1-13-18(19(25-30-13)15-5-3-4-6-17(15)29-2)21(28)27-9-7-26(8-10-27)20-16(23)11-14(22)12-24-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyAJCQXGJODOKPLI-UHFFFAOYSA-N
XLogP4.32
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxyphenyl]methanesulfonamide
CID 66835578
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 88917690
[5-bromo-6-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxoazanium
CID 88949952
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66576701
[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 158706809
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2741605
4-amino-2-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 66691867
N-[5-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-5-methyl-1,2-oxazol-3-yl]-4-methoxycyclohexa-1,3-dien-1-yl]acetamide
CID 66837086
1-[4-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 1247458
[4-(5-amino-2,4-dichlorophenyl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 66691893

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 66835598) is [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is AJCQXGJODOKPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-13-18(19(25-30-13)15-5-3-4-6-17(15)29-2)21(28)27-9-7-26(8-10-27)20-16(23)11-14(22)12-24-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 447.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 66835598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).