[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone

C20H26ClN3O5 — CID 135101386

IUPAC[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C20H26ClN3O5/c1-28-11-8-22-18-16(17(29-23-18)14-2-4-15(21)5-3-14)19(27)24-9-6-20(12-25,13-26)7-10-24/h2-5,25-26H,6-13H2,1H3,(H,22,23)
InChIKeyXHWINASGODVBAB-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.26
Rot. Bonds8

About [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone

[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone (PubChem CID 135101386) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
PubChem CID135101386
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
SMILESCOCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C20H26ClN3O5/c1-28-11-8-22-18-16(17(29-23-18)14-2-4-15(21)5-3-14)19(27)24-9-6-20(12-25,13-26)7-10-24/h2-5,25-26H,6-13H2,1H3,(H,22,23)
InChIKeyXHWINASGODVBAB-UHFFFAOYSA-N
XLogP2.26
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 135095975
[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]-(3-methoxypiperidin-1-yl)methanone
CID 135095764
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
CID 135114962
5-(4-chlorophenyl)-N-(cyclobutylmethyl)-3-(2-methoxyethylamino)-1,2-oxazole-4-carboxamide
CID 135104886
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3R)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide;hydrochloride
CID 154918302
5-(4-chlorophenyl)-N-(cyclobutylmethyl)-3-(2-methoxyethylamino)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108941
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238
5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135096426
5-(4-chlorophenyl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163315392
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163310431
5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163305182

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone (CID 135101386) is [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone is COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC(CO)(CO)CC1.
What is the InChIKey of [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone?
The InChIKey is XHWINASGODVBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-28-11-8-22-18-16(17(29-23-18)14-2-4-15(21)5-3-14)19(27)24-9-6-20(12-25,13-26)7-10-24/h2-5,25-26H,6-13H2,1H3,(H,22,23).
What are the key properties of [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone?
[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone has a molecular weight of 423.90 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 135101386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).