methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate

C22H25N3O5 — CID 170239315

IUPACmethyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCCC1CCC(c2nc3cc(C(=O)OC)c(NC(=O)c4coc(C)n4)cc3o2)CC1
InChIInChI=1S/C22H25N3O5/c1-4-13-5-7-14(8-6-13)21-25-17-9-15(22(27)28-3)16(10-19(17)30-21)24-20(26)18-11-29-12(2)23-18/h9-11,13-14H,4-8H2,1-3H3,(H,24,26)
InChIKeyLVSYERWPYSGQPI-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.85
Rot. Bonds5

About methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate

methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate (PubChem CID 170239315) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate
PubChem CID170239315
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate
SMILESCCC1CCC(c2nc3cc(C(=O)OC)c(NC(=O)c4coc(C)n4)cc3o2)CC1
InChIInChI=1S/C22H25N3O5/c1-4-13-5-7-14(8-6-13)21-25-17-9-15(22(27)28-3)16(10-19(17)30-21)24-20(26)18-11-29-12(2)23-18/h9-11,13-14H,4-8H2,1-3H3,(H,24,26)
InChIKeyLVSYERWPYSGQPI-UHFFFAOYSA-N
XLogP4.85
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate (CID 170239315) is methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate is CCC1CCC(c2nc3cc(C(=O)OC)c(NC(=O)c4coc(C)n4)cc3o2)CC1.
What is the InChIKey of methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate?
The InChIKey is LVSYERWPYSGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-13-5-7-14(8-6-13)21-25-17-9-15(22(27)28-3)16(10-19(17)30-21)24-20(26)18-11-29-12(2)23-18/h9-11,13-14H,4-8H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate?
methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethylcyclohexyl)-6-[(2-methyl-1,3-oxazole-4-carbonyl)amino]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 170239315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).