2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

C13H17N7O2S2 — CID 77087300

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)n1
InChIInChI=1S/C13H17N7O2S2/c1-22-9-2-3-15-12(16-9)20-6-4-19(5-7-20)10(21)8-23-13-18-17-11(14)24-13/h2-3H,4-8H2,1H3,(H2,14,17)
InChIKeyFEOJJSQIVDVHMD-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.36
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 77087300) has the molecular formula C13H17N7O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID77087300
Molecular FormulaC13H17N7O2S2
Molecular Weight367.46 g/mol
Exact Mass367.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)n1
InChIInChI=1S/C13H17N7O2S2/c1-22-9-2-3-15-12(16-9)20-6-4-19(5-7-20)10(21)8-23-13-18-17-11(14)24-13/h2-3H,4-8H2,1H3,(H2,14,17)
InChIKeyFEOJJSQIVDVHMD-UHFFFAOYSA-N
XLogP0.36
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (CID 77087300) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is COc1ccnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)n1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is FEOJJSQIVDVHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2S2/c1-22-9-2-3-15-12(16-9)20-6-4-19(5-7-20)10(21)8-23-13-18-17-11(14)24-13/h2-3H,4-8H2,1H3,(H2,14,17).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 367.46 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 77087300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).