3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

C27H31Cl2N3O2 — CID 11613019

IUPAC3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCC(CCc2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H31Cl2N3O2/c1-18-23(25(31-34-18)24-21(28)10-7-11-22(24)29)26(33)30-20-13-16-27(17-14-20,32(2)3)15-12-19-8-5-4-6-9-19/h4-11,20H,12-17H2,1-3H3,(H,30,33)
InChIKeyVTGLUVDPGMIVEJ-UHFFFAOYSA-N
MW500.47 g/mol
LogP6.56
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11613019) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11613019
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCC(CCc2ccccc2)(N(C)C)CC1
InChIInChI=1S/C27H31Cl2N3O2/c1-18-23(25(31-34-18)24-21(28)10-7-11-22(24)29)26(33)30-20-13-16-27(17-14-20,32(2)3)15-12-19-8-5-4-6-9-19/h4-11,20H,12-17H2,1-3H3,(H,30,33)
InChIKeyVTGLUVDPGMIVEJ-UHFFFAOYSA-N
XLogP6.56
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 39857745
cis-(1S,3R)-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675824
3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 39547134
N-(4-aminocyclohexyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119476843
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
N-(cyclobutylmethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 33383648
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 1070167
5-methyl-N-(4-methylcyclohexyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 4799748
3-(2,6-dichlorophenyl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 99810940
3-(2-chloro-6-fluorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 71890892

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 11613019) is 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCC(CCc2ccccc2)(N(C)C)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VTGLUVDPGMIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2/c1-18-23(25(31-34-18)24-21(28)10-7-11-22(24)29)26(33)30-20-13-16-27(17-14-20,32(2)3)15-12-19-8-5-4-6-9-19/h4-11,20H,12-17H2,1-3H3,(H,30,33).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 500.47 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-(dimethylamino)-4-(2-phenylethyl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11613019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).