tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate

C34H47Cl2N5O4S — CID 156849602

IUPACtert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
SMILESCC(C)Cc1sc(N(CC/N=C/NC(=O)OC(C)(C)C)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H34Cl2N4O2S.C6H13NO2/c1-19(2)15-24-25(21-11-12-22(29)23(30)16-21)33-26(37-24)34(17-20-9-7-6-8-10-20)14-13-31-18-32-27(35)36-28(3,4)5;1-6(2,3)9-5(8)7-4/h6-12,16,18-19H,13-15,17H2,1-5H3,(H,31,32,35);1-4H3,(H,7,8)
InChIKeyKPTABCASFNSPLR-UHFFFAOYSA-N
MW692.75 g/mol
LogP9.02
Rot. Bonds10

About tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate

tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate (PubChem CID 156849602) has the molecular formula C34H47Cl2N5O4S and a molecular weight of 692.75 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
PubChem CID156849602
Molecular FormulaC34H47Cl2N5O4S
Molecular Weight692.75 g/mol
Exact Mass691.27
IUPAC Nametert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
SMILESCC(C)Cc1sc(N(CC/N=C/NC(=O)OC(C)(C)C)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H34Cl2N4O2S.C6H13NO2/c1-19(2)15-24-25(21-11-12-22(29)23(30)16-21)33-26(37-24)34(17-20-9-7-6-8-10-20)14-13-31-18-32-27(35)36-28(3,4)5;1-6(2,3)9-5(8)7-4/h6-12,16,18-19H,13-15,17H2,1-5H3,(H,31,32,35);1-4H3,(H,7,8)
InChIKeyKPTABCASFNSPLR-UHFFFAOYSA-N
XLogP9.02
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
CID 156849029
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
CID 156849691
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850145
methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
CID 156850152
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanenitrile;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanimidamide;phosphoryl trichloride
CID 167592044
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849017
3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850102
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate is CC(C)Cc1sc(N(CC/N=C/NC(=O)OC(C)(C)C)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate?
The InChIKey is KPTABCASFNSPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2S.C6H13NO2/c1-19(2)15-24-25(21-11-12-22(29)23(30)16-21)33-26(37-24)34(17-20-9-7-6-8-10-20)14-13-31-18-32-27(35)36-28(3,4)5;1-6(2,3)9-5(8)7-4/h6-12,16,18-19H,13-15,17H2,1-5H3,(H,31,32,35);1-4H3,(H,7,8).
What are the key properties of tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate?
tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate has a molecular weight of 692.75 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate is sourced from PubChem (CID 156849602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).