methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C24H26N2O5S — CID 19488276

IUPACmethyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2COc2cccc(C)c2)sc2c1CCCCC2
InChIInChI=1S/C24H26N2O5S/c1-14-8-7-9-16(12-14)30-13-18-15(2)31-26-21(18)22(27)25-23-20(24(28)29-3)17-10-5-4-6-11-19(17)32-23/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,25,27)
InChIKeyZHIAOVNLBSRZHK-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.24
Rot. Bonds6

About methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19488276) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19488276
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Namemethyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2noc(C)c2COc2cccc(C)c2)sc2c1CCCCC2
InChIInChI=1S/C24H26N2O5S/c1-14-8-7-9-16(12-14)30-13-18-15(2)31-26-21(18)22(27)25-23-20(24(28)29-3)17-10-5-4-6-11-19(17)32-23/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,25,27)
InChIKeyZHIAOVNLBSRZHK-UHFFFAOYSA-N
XLogP5.24
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19488568
methyl 2-[[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19492821
methyl 5-methyl-2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19488295
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17026544
methyl 2-[[4-(3-methylphenoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16651013
N-(4-ethylphenyl)-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488250
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19442691
propyl 2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19467219
methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19442677
N-(4-acetylphenyl)-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488246
N-(3-fluoro-4-methylphenyl)-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488236
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17173104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19488276) is methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2noc(C)c2COc2cccc(C)c2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is ZHIAOVNLBSRZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-14-8-7-9-16(12-14)30-13-18-15(2)31-26-21(18)22(27)25-23-20(24(28)29-3)17-10-5-4-6-11-19(17)32-23/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19488276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).