tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate

C16H20N2O3S — CID 122550881

IUPACtert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CNc2scnc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)21-15(19)13-14(22-10-18-13)17-9-11-5-7-12(20-4)8-6-11/h5-8,10,17H,9H2,1-4H3
InChIKeyKDOCCIACAJTIRF-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate

tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 122550881) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID122550881
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nametert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(CNc2scnc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)21-15(19)13-14(22-10-18-13)17-9-11-5-7-12(20-4)8-6-11/h5-8,10,17H,9H2,1-4H3
InChIKeyKDOCCIACAJTIRF-UHFFFAOYSA-N
XLogP3.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
methyl 3-[(4-methoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59702062
methyl 2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423142
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
2-[(4-methoxyphenyl)methylamino]-2-methylpropanamide
CID 61212921
tert-butyl 5-[[3-fluoro-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422208
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate (CID 122550881) is tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate is COc1ccc(CNc2scnc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is KDOCCIACAJTIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(2,3)21-15(19)13-14(22-10-18-13)17-9-11-5-7-12(20-4)8-6-11/h5-8,10,17H,9H2,1-4H3.
What are the key properties of tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate?
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122550881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).