methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate

C12H19N3O3S2 — CID 3604219

IUPACmethyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate
SMILESCCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S2/c1-5-8(19-6-9(16)18-4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17)
InChIKeyZJPBWHPPKMQRKO-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.28
Rot. Bonds7

About methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate

methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate (PubChem CID 3604219) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate
PubChem CID3604219
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate
SMILESCCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C12H19N3O3S2/c1-5-8(19-6-9(16)18-4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17)
InChIKeyZJPBWHPPKMQRKO-UHFFFAOYSA-N
XLogP2.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate (CID 3604219) is methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate is CCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate?
The InChIKey is ZJPBWHPPKMQRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-5-8(19-6-9(16)18-4)10(17)13-12-15-14-11(20-12)7(2)3/h7-8H,5-6H2,1-4H3,(H,13,15,17).
What are the key properties of methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate?
methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate has a molecular weight of 317.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]sulfanylacetate is sourced from PubChem (CID 3604219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).