N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide

C27H33N3O4 — CID 144602762

IUPACN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide
SMILESCC(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-16(2)21-13-22(24(33)14-23(21)32)26-25(27(34-29-26)28-18(4)31)20-7-5-19(6-8-20)15-30-11-9-17(3)10-12-30/h5-8,13-14,16-17,32-33H,9-12,15H2,1-4H3,(H,28,31)
InChIKeyYBLGNPMPBXGRRU-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.73
Rot. Bonds6

About N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide

N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide (PubChem CID 144602762) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide
PubChem CID144602762
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide
SMILESCC(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-16(2)21-13-22(24(33)14-23(21)32)26-25(27(34-29-26)28-18(4)31)20-7-5-19(6-8-20)15-30-11-9-17(3)10-12-30/h5-8,13-14,16-17,32-33H,9-12,15H2,1-4H3,(H,28,31)
InChIKeyYBLGNPMPBXGRRU-UHFFFAOYSA-N
XLogP5.73
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide;hydrochloride
CID 137169018
N-[4-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-[2-hydroxy-4-[(1S)-2-methylcyclopropyl]oxy-5-propan-2-ylphenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide
CID 144602750
N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(hydroxymethyl)phenyl]-1,2-oxazol-5-yl]-2-methylbutanamide
CID 136980585
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 162126862
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 143777979
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135858911
2,3-dihydroxybutanedioic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135910288
N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
CID 136980582
4-[4-[[4-(6-aminohexanoyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;dihydrochloride
CID 137003860
N-(3-methylbutan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133249994

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide?
The IUPAC name of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide (CID 144602762) is N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide is CC(=O)Nc1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCC(C)CC2)cc1.
What is the InChIKey of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide?
The InChIKey is YBLGNPMPBXGRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-16(2)21-13-22(24(33)14-23(21)32)26-25(27(34-29-26)28-18(4)31)20-7-5-19(6-8-20)15-30-11-9-17(3)10-12-30/h5-8,13-14,16-17,32-33H,9-12,15H2,1-4H3,(H,28,31).
What are the key properties of N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide?
N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 144602762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).