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

C34H44N4O4 — CID 144602750

IUPACN-[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
SMILESCC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N(C)C)CC3)cc2)c(O)cc1O[C@H]1CC1C
InChIInChI=1S/C34H44N4O4/c1-20(2)26-17-27(28(39)18-30(26)41-29-16-21(29)3)32-31(34(42-36-32)35-33(40)24-10-11-24)23-8-6-22(7-9-23)19-38-14-12-25(13-15-38)37(4)5/h6-9,17-18,20-21,24-25,29,39H,10-16,19H2,1-5H3,(H,35,40)/t21?,29-/m0/s1
InChIKeyQDOMDQJQZCXZHN-TXMUIZFDSA-N
MW572.75 g/mol
LogP6.50
Rot. Bonds10

About 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

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 (PubChem CID 144602750) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144602750
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC NameN-[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
SMILESCC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N(C)C)CC3)cc2)c(O)cc1O[C@H]1CC1C
InChIInChI=1S/C34H44N4O4/c1-20(2)26-17-27(28(39)18-30(26)41-29-16-21(29)3)32-31(34(42-36-32)35-33(40)24-10-11-24)23-8-6-22(7-9-23)19-38-14-12-25(13-15-38)37(4)5/h6-9,17-18,20-21,24-25,29,39H,10-16,19H2,1-5H3,(H,35,40)/t21?,29-/m0/s1
InChIKeyQDOMDQJQZCXZHN-TXMUIZFDSA-N
XLogP6.50
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]acetamide
CID 144602762
N-[3-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
CID 136980582
tert-butyl 4-[[4-[3-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 137128492
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-benzyl-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 136512544
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
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019725
N-(4-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021349
2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(-c2noc(NC(=O)C3CC3)c2-c2ccc(CN3CCC(N(C)C)CC3)cc2)c(O)cc1O[C@H]1CC1C.
What is the InChIKey of 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?
The InChIKey is QDOMDQJQZCXZHN-TXMUIZFDSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-20(2)26-17-27(28(39)18-30(26)41-29-16-21(29)3)32-31(34(42-36-32)35-33(40)24-10-11-24)23-8-6-22(7-9-23)19-38-14-12-25(13-15-38)37(4)5/h6-9,17-18,20-21,24-25,29,39H,10-16,19H2,1-5H3,(H,35,40)/t21?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.75 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).