tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate

C13H20N2O3S — CID 106707202

IUPACtert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
SMILESCc1csc(CNC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-9-8-19-11(15-9)7-14-10(16)5-6-12(17)18-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,16)
InChIKeyQYGSOGLVHQMKLK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate

tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate (PubChem CID 106707202) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
PubChem CID106707202
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
SMILESCc1csc(CNC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3S/c1-9-8-19-11(15-9)7-14-10(16)5-6-12(17)18-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,16)
InChIKeyQYGSOGLVHQMKLK-UHFFFAOYSA-N
XLogP2.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 61044456
3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
CID 62934592
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
7-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]heptanamide;dihydrochloride
CID 119839230
3-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 29278184
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924252
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate (CID 106707202) is tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate is Cc1csc(CNC(=O)CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate?
The InChIKey is QYGSOGLVHQMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-8-19-11(15-9)7-14-10(16)5-6-12(17)18-13(2,3)4/h8H,5-7H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate?
tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate has a molecular weight of 284.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 106707202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).