tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate

C24H28N4O3S — CID 5272472

IUPACtert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1ccc(-c2csc(N)n2)cc1)Cc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28(15-17-7-5-4-6-8-17)14-13-21(29)26-19-11-9-18(10-12-19)20-16-32-22(25)27-20/h4-12,16H,13-15H2,1-3H3,(H2,25,27)(H,26,29)
InChIKeyXMZXETNUVUXVNA-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate

tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate (PubChem CID 5272472) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
PubChem CID5272472
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nametert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(CCC(=O)Nc1ccc(-c2csc(N)n2)cc1)Cc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28(15-17-7-5-4-6-8-17)14-13-21(29)26-19-11-9-18(10-12-19)20-16-32-22(25)27-20/h4-12,16H,13-15H2,1-3H3,(H2,25,27)(H,26,29)
InChIKeyXMZXETNUVUXVNA-UHFFFAOYSA-N
XLogP5.16
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-phenylpropanamide
CID 28865127
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[benzyl(pyridin-2-ylmethyl)amino]propanamide
CID 5272483
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzyl-2,6-dimethylbenzamide
CID 5272312
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcyclopentanecarboxamide
CID 5272322
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]propanamide
CID 896768
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
2-[4-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-phenylacetamide
CID 28856207
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-phenylbutanamide
CID 2978695
N-[4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356285
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-[[2-(2,6-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]acetamide
CID 5272413
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate (CID 5272472) is tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate is CC(C)(C)OC(=O)N(CCC(=O)Nc1ccc(-c2csc(N)n2)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate?
The InChIKey is XMZXETNUVUXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-24(2,3)31-23(30)28(15-17-7-5-4-6-8-17)14-13-21(29)26-19-11-9-18(10-12-19)20-16-32-22(25)27-20/h4-12,16H,13-15H2,1-3H3,(H2,25,27)(H,26,29).
What are the key properties of tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate?
tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate has a molecular weight of 452.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate is sourced from PubChem (CID 5272472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).