N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

C29H35N3O4 — CID 23641184

IUPACN-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C29H35N3O4/c1-28(12-13-28)27(34)32-16-14-29(15-17-32,26(33)30-20-21-8-10-23(35-2)11-9-21)19-24-18-25(31-36-24)22-6-4-3-5-7-22/h3-11,24H,12-20H2,1-2H3,(H,30,33)
InChIKeyGBMUIIIOURIJDY-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.30
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 23641184) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID23641184
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C29H35N3O4/c1-28(12-13-28)27(34)32-16-14-29(15-17-32,26(33)30-20-21-8-10-23(35-2)11-9-21)19-24-18-25(31-36-24)22-6-4-3-5-7-22/h3-11,24H,12-20H2,1-2H3,(H,30,33)
InChIKeyGBMUIIIOURIJDY-UHFFFAOYSA-N
XLogP4.30
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorobenzyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237488
N-benzyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3238182
N-(4-methoxybenzyl)-3-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3236601
N-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681872
NR4A modulator SR10658
CID 166635034
N-benzyl-3-(4-methoxyphenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6622836
N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641186
N-(4-methoxybenzyl)-3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3236325
3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237831
Tert-butyl 4-[(4-methoxyphenyl)methylcarbamoyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1-carboxylate
CID 23641180
1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23641185
1-(6-bromohexanoyl)-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 23723319

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 23641184) is N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)C3(C)CC3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is GBMUIIIOURIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-28(12-13-28)27(34)32-16-14-29(15-17-32,26(33)30-20-21-8-10-23(35-2)11-9-21)19-24-18-25(31-36-24)22-6-4-3-5-7-22/h3-11,24H,12-20H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23641184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).