N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H35N3O2 — CID 168899547

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCCN(C)CC3)cc2C2=CCC(C)(C)CC2)no1
InChIInChI=1S/C26H35N3O2/c1-18-16-24(28-31-18)25(30)27-23-8-7-21(19-6-5-14-29(4)15-11-19)17-22(23)20-9-12-26(2,3)13-10-20/h7-9,16-17,19H,5-6,10-15H2,1-4H3,(H,27,30)
InChIKeyZDROHTARTVZHJD-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.03
Rot. Bonds4

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 168899547) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID168899547
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C3CCCN(C)CC3)cc2C2=CCC(C)(C)CC2)no1
InChIInChI=1S/C26H35N3O2/c1-18-16-24(28-31-18)25(30)27-23-8-7-21(19-6-5-14-29(4)15-11-19)17-22(23)20-9-12-26(2,3)13-10-20/h7-9,16-17,19H,5-6,10-15H2,1-4H3,(H,27,30)
InChIKeyZDROHTARTVZHJD-UHFFFAOYSA-N
XLogP6.03
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-[4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
CID 24785129
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(1R,2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]phenyl]-1H-imidazole-2-carboxamide
CID 143794772
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CID 154390346
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2,6-dimethyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]-1,1-dioxothian-4-yl]phenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 58995058
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(2R,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 134172156
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4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid;ethane
CID 143568127
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CID 79766728
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 168899547) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C3CCCN(C)CC3)cc2C2=CCC(C)(C)CC2)no1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZDROHTARTVZHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-18-16-24(28-31-18)25(30)27-23-8-7-21(19-6-5-14-29(4)15-11-19)17-22(23)20-9-12-26(2,3)13-10-20/h7-9,16-17,19H,5-6,10-15H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-methylazepan-4-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).