1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one

C16H21N9OS — CID 130384535

IUPAC1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nnc(N2CCN(C(C)c3nc4ncccn4n3)CC2)s1
InChIInChI=1S/C16H21N9OS/c1-11(26)10-18-15-20-21-16(27-15)24-8-6-23(7-9-24)12(2)13-19-14-17-4-3-5-25(14)22-13/h3-5,12H,6-10H2,1-2H3,(H,18,20)
InChIKeyJOFQADFBQGVIDO-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.86
Rot. Bonds6

About 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one

1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one (PubChem CID 130384535) has the molecular formula C16H21N9OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one
PubChem CID130384535
Molecular FormulaC16H21N9OS
Molecular Weight387.47 g/mol
Exact Mass387.16
IUPAC Name1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nnc(N2CCN(C(C)c3nc4ncccn4n3)CC2)s1
InChIInChI=1S/C16H21N9OS/c1-11(26)10-18-15-20-21-16(27-15)24-8-6-23(7-9-24)12(2)13-19-14-17-4-3-5-25(14)22-13/h3-5,12H,6-10H2,1-2H3,(H,18,20)
InChIKeyJOFQADFBQGVIDO-UHFFFAOYSA-N
XLogP0.86
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one (CID 130384535) is 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one is CC(=O)CNc1nnc(N2CCN(C(C)c3nc4ncccn4n3)CC2)s1.
What is the InChIKey of 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one?
The InChIKey is JOFQADFBQGVIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9OS/c1-11(26)10-18-15-20-21-16(27-15)24-8-6-23(7-9-24)12(2)13-19-14-17-4-3-5-25(14)22-13/h3-5,12H,6-10H2,1-2H3,(H,18,20).
What are the key properties of 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one?
1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one has a molecular weight of 387.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]propan-2-one is sourced from PubChem (CID 130384535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).