methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate

C12H21N3O2S — CID 75497220

IUPACmethyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H21N3O2S/c1-8(9(16)17-6)7-15(5)11-14-13-10(18-11)12(2,3)4/h8H,7H2,1-6H3
InChIKeyCGXUBRUMKOVAIO-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate

methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate (PubChem CID 75497220) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate
PubChem CID75497220
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H21N3O2S/c1-8(9(16)17-6)7-15(5)11-14-13-10(18-11)12(2,3)4/h8H,7H2,1-6H3
InChIKeyCGXUBRUMKOVAIO-UHFFFAOYSA-N
XLogP2.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate (CID 75497220) is methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1nnc(C(C)(C)C)s1.
What is the InChIKey of methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate?
The InChIKey is CGXUBRUMKOVAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(9(16)17-6)7-15(5)11-14-13-10(18-11)12(2,3)4/h8H,7H2,1-6H3.
What are the key properties of methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate has a molecular weight of 271.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 75497220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).