ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate

C16H21N5O3S2 — CID 5134529

IUPACethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1
InChIInChI=1S/C16H21N5O3S2/c1-5-11(25-15-17-9(3)7-10(4)18-15)14(23)19-16-21-20-12(26-16)8-13(22)24-6-2/h7,11H,5-6,8H2,1-4H3,(H,19,21,23)
InChIKeyITPCQOIMWDURQN-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.56
Rot. Bonds8

About ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 5134529) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID5134529
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Nameethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1
InChIInChI=1S/C16H21N5O3S2/c1-5-11(25-15-17-9(3)7-10(4)18-15)14(23)19-16-21-20-12(26-16)8-13(22)24-6-2/h7,11H,5-6,8H2,1-4H3,(H,19,21,23)
InChIKeyITPCQOIMWDURQN-UHFFFAOYSA-N
XLogP2.56
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate (CID 5134529) is ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nc(C)cc(C)n2)s1.
What is the InChIKey of ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is ITPCQOIMWDURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-5-11(25-15-17-9(3)7-10(4)18-15)14(23)19-16-21-20-12(26-16)8-13(22)24-6-2/h7,11H,5-6,8H2,1-4H3,(H,19,21,23).
What are the key properties of ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 395.51 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoylamino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 5134529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).