2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide

C30H31N5O3 — CID 171685040

IUPAC2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cccc(-n5cncn5)c4)CC3)cc2)c1
InChIInChI=1S/C30H31N5O3/c1-21-6-7-22(2)28(16-21)38-18-29(36)33-26-10-8-23(9-11-26)24-12-14-34(15-13-24)30(37)25-4-3-5-27(17-25)35-20-31-19-32-35/h3-11,16-17,19-20,24H,12-15,18H2,1-2H3,(H,33,36)
InChIKeyOGRKVHOUQQOBJN-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.92
Rot. Bonds7

About 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide

2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 171685040) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide
PubChem CID171685040
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cccc(-n5cncn5)c4)CC3)cc2)c1
InChIInChI=1S/C30H31N5O3/c1-21-6-7-22(2)28(16-21)38-18-29(36)33-26-10-8-23(9-11-26)24-12-14-34(15-13-24)30(37)25-4-3-5-27(17-25)35-20-31-19-32-35/h3-11,16-17,19-20,24H,12-15,18H2,1-2H3,(H,33,36)
InChIKeyOGRKVHOUQQOBJN-UHFFFAOYSA-N
XLogP4.92
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide with MolForge

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Related Compounds

2-(difluoromethoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]benzamide
CID 171683593
2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171683900
N-[4-(azepane-1-carbonyl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 17199024
N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 171683907
2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7993181
N-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 99162356
N-cyclopropyl-3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzamide
CID 24581450
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164583
2-(4-bromo-2-methylphenoxy)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 28637432
N-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188255

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide (CID 171685040) is 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide is Cc1ccc(C)c(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cccc(-n5cncn5)c4)CC3)cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is OGRKVHOUQQOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-21-6-7-22(2)28(16-21)38-18-29(36)33-26-10-8-23(9-11-26)24-12-14-34(15-13-24)30(37)25-4-3-5-27(17-25)35-20-31-19-32-35/h3-11,16-17,19-20,24H,12-15,18H2,1-2H3,(H,33,36).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 509.61 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171685040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).