methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate

C25H30N2O3S — CID 91500209

IUPACmethyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1
InChIInChI=1S/C25H30N2O3S/c1-18(24(28)29-2)17-27(15-13-19-7-8-19)16-14-20-9-11-21(12-10-20)30-25-26-22-5-3-4-6-23(22)31-25/h3-6,9-12,18-19H,7-8,13-17H2,1-2H3
InChIKeyMOKFAYQRFBTOSD-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.54
Rot. Bonds11

About methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate

methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate (PubChem CID 91500209) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
PubChem CID91500209
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Namemethyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1
InChIInChI=1S/C25H30N2O3S/c1-18(24(28)29-2)17-27(15-13-19-7-8-19)16-14-20-9-11-21(12-10-20)30-25-26-22-5-3-4-6-23(22)31-25/h3-6,9-12,18-19H,7-8,13-17H2,1-2H3
InChIKeyMOKFAYQRFBTOSD-UHFFFAOYSA-N
XLogP5.54
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate 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 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate (CID 91500209) is methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate is COC(=O)C(C)CN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1.
What is the InChIKey of methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate?
The InChIKey is MOKFAYQRFBTOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-18(24(28)29-2)17-27(15-13-19-7-8-19)16-14-20-9-11-21(12-10-20)30-25-26-22-5-3-4-6-23(22)31-25/h3-6,9-12,18-19H,7-8,13-17H2,1-2H3.
What are the key properties of methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate?
methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate has a molecular weight of 438.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate is sourced from PubChem (CID 91500209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).