methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate

C23H32Cl2N2O2S — CID 156850152

IUPACmethyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
SMILESCCCN(CC(C(=O)OC)C(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C23H32Cl2N2O2S/c1-7-10-27(13-17(15(4)5)22(28)29-6)23-26-21(20(30-23)11-14(2)3)16-8-9-18(24)19(25)12-16/h8-9,12,14-15,17H,7,10-11,13H2,1-6H3
InChIKeyHKLPFBWFPGCARZ-UHFFFAOYSA-N
MW471.49 g/mol
LogP6.98
Rot. Bonds10

About methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate

methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate (PubChem CID 156850152) has the molecular formula C23H32Cl2N2O2S and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
PubChem CID156850152
Molecular FormulaC23H32Cl2N2O2S
Molecular Weight471.49 g/mol
Exact Mass470.16
IUPAC Namemethyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
SMILESCCCN(CC(C(=O)OC)C(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C23H32Cl2N2O2S/c1-7-10-27(13-17(15(4)5)22(28)29-6)23-26-21(20(30-23)11-14(2)3)16-8-9-18(24)19(25)12-16/h8-9,12,14-15,17H,7,10-11,13H2,1-6H3
InChIKeyHKLPFBWFPGCARZ-UHFFFAOYSA-N
XLogP6.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate with MolForge

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Related Compounds

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
CID 166023459
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
CID 156849029
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850145
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
CID 156849691
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
CID 156849462
tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
CID 156849602
3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate (CID 156850152) is methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate is CCCN(CC(C(=O)OC)C(C)C)c1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.
What is the InChIKey of methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate?
The InChIKey is HKLPFBWFPGCARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2N2O2S/c1-7-10-27(13-17(15(4)5)22(28)29-6)23-26-21(20(30-23)11-14(2)3)16-8-9-18(24)19(25)12-16/h8-9,12,14-15,17H,7,10-11,13H2,1-6H3.
What are the key properties of methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate?
methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate has a molecular weight of 471.49 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate is sourced from PubChem (CID 156850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).