[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C26H28ClN3O4 — CID 90971097

IUPAC[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C26H28ClN3O4/c1-17-21(22(29-34-17)19-11-7-8-12-20(19)27)23(31)33-26(24(28)32)15-13-25(14-16-26,30(2)3)18-9-5-4-6-10-18/h4-12H,13-16H2,1-3H3,(H2,28,32)
InChIKeyZOAMSOLRINNLGL-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.72
Rot. Bonds6

About [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 90971097) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID90971097
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C26H28ClN3O4/c1-17-21(22(29-34-17)19-11-7-8-12-20(19)27)23(31)33-26(24(28)32)15-13-25(14-16-26,30(2)3)18-9-5-4-6-10-18/h4-12H,13-16H2,1-3H3,(H2,28,32)
InChIKeyZOAMSOLRINNLGL-UHFFFAOYSA-N
XLogP4.72
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-carbamoyl-4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 91174205
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
methoxymethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9114662
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704954
[(Z)-[amino-(3-methoxyphenyl)methylidene]amino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 118060531
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7780439
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336620
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251237
3-(2-chlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 111539535
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
3-(2-chlorophenyl)-N-(4-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 44605616
N,N-dibenzyl-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4651566

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 90971097) is [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OC1(C(N)=O)CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ZOAMSOLRINNLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-17-21(22(29-34-17)19-11-7-8-12-20(19)27)23(31)33-26(24(28)32)15-13-25(14-16-26,30(2)3)18-9-5-4-6-10-18/h4-12H,13-16H2,1-3H3,(H2,28,32).
What are the key properties of [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-(dimethylamino)-4-phenylcyclohexyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 90971097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).