methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate

C14H25N3O2S — CID 60781612

IUPACmethyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate
SMILESCCN(CC)c1ncc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C14H25N3O2S/c1-6-17(7-2)14-16-9-11(20-14)8-15-12(10(3)4)13(18)19-5/h9-10,12,15H,6-8H2,1-5H3
InChIKeyXLFDRPYYMCIMQW-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.28
Rot. Bonds8

About methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate

methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate (PubChem CID 60781612) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate
PubChem CID60781612
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Namemethyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate
SMILESCCN(CC)c1ncc(CNC(C(=O)OC)C(C)C)s1
InChIInChI=1S/C14H25N3O2S/c1-6-17(7-2)14-16-9-11(20-14)8-15-12(10(3)4)13(18)19-5/h9-10,12,15H,6-8H2,1-5H3
InChIKeyXLFDRPYYMCIMQW-UHFFFAOYSA-N
XLogP2.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate (CID 60781612) is methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate is CCN(CC)c1ncc(CNC(C(=O)OC)C(C)C)s1.
What is the InChIKey of methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate?
The InChIKey is XLFDRPYYMCIMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-6-17(7-2)14-16-9-11(20-14)8-15-12(10(3)4)13(18)19-5/h9-10,12,15H,6-8H2,1-5H3.
What are the key properties of methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate?
methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate has a molecular weight of 299.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 60781612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).