methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

C24H25N3O3S — CID 142463654

IUPACmethyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C3=CCCCC3)n2)cc1
InChIInChI=1S/C24H25N3O3S/c1-16-12-21(22(28)25-19-10-8-18(9-11-19)24(29)30-2)27(13-16)14-20-15-31-23(26-20)17-6-4-3-5-7-17/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,25,28)
InChIKeyFUEMAKYRRAOTIB-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.30
Rot. Bonds6

About methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate

methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (PubChem CID 142463654) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
PubChem CID142463654
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C3=CCCCC3)n2)cc1
InChIInChI=1S/C24H25N3O3S/c1-16-12-21(22(28)25-19-10-8-18(9-11-19)24(29)30-2)27(13-16)14-20-15-31-23(26-20)17-6-4-3-5-7-17/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,25,28)
InChIKeyFUEMAKYRRAOTIB-UHFFFAOYSA-N
XLogP5.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate 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 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate (CID 142463654) is methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C3=CCCCC3)n2)cc1.
What is the InChIKey of methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
The InChIKey is FUEMAKYRRAOTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-12-21(22(28)25-19-10-8-18(9-11-19)24(29)30-2)27(13-16)14-20-15-31-23(26-20)17-6-4-3-5-7-17/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,25,28).
What are the key properties of methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate has a molecular weight of 435.55 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[2-(cyclohexen-1-yl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 142463654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).