N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide

C26H28ClFN4O3 — CID 22713984

IUPACN-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide
SMILESCCNc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C26H28ClFN4O3/c1-2-29-26-22(23(32-35-26)21-19(27)12-7-13-20(21)28)25(34)31-18-11-6-8-16(14-18)15-30-24(33)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,16,18,29H,2,6,8,11,14-15H2,1H3,(H,30,33)(H,31,34)
InChIKeyQWDIWZAPDWJGEG-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.28
Rot. Bonds8

About N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide

N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide (PubChem CID 22713984) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide
PubChem CID22713984
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC NameN-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide
SMILESCCNc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)c2ccccc2)C1
InChIInChI=1S/C26H28ClFN4O3/c1-2-29-26-22(23(32-35-26)21-19(27)12-7-13-20(21)28)25(34)31-18-11-6-8-16(14-18)15-30-24(33)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,16,18,29H,2,6,8,11,14-15H2,1H3,(H,30,33)(H,31,34)
InChIKeyQWDIWZAPDWJGEG-UHFFFAOYSA-N
XLogP5.28
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide (CID 22713984) is N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide is CCNc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC(CNC(=O)c2ccccc2)C1.
What is the InChIKey of N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide?
The InChIKey is QWDIWZAPDWJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-2-29-26-22(23(32-35-26)21-19(27)12-7-13-20(21)28)25(34)31-18-11-6-8-16(14-18)15-30-24(33)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,16,18,29H,2,6,8,11,14-15H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide?
N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzamidomethyl)cyclohexyl]-3-(2-chloro-6-fluorophenyl)-5-(ethylamino)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 22713984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).