2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone

C14H19N7OS2 — CID 91784190

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1ncnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)c1C
InChIInChI=1S/C14H19N7OS2/c1-9-10(2)16-8-17-12(9)21-5-3-20(4-6-21)11(22)7-23-14-19-18-13(15)24-14/h8H,3-7H2,1-2H3,(H2,15,18)
InChIKeyXDBDXZHPSZCDRX-UHFFFAOYSA-N
MW365.49 g/mol
LogP0.97
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 91784190) has the molecular formula C14H19N7OS2 and a molecular weight of 365.49 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID91784190
Molecular FormulaC14H19N7OS2
Molecular Weight365.49 g/mol
Exact Mass365.11
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1ncnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)c1C
InChIInChI=1S/C14H19N7OS2/c1-9-10(2)16-8-17-12(9)21-5-3-20(4-6-21)11(22)7-23-14-19-18-13(15)24-14/h8H,3-7H2,1-2H3,(H2,15,18)
InChIKeyXDBDXZHPSZCDRX-UHFFFAOYSA-N
XLogP0.97
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 43842181
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 77087300
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46557397
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
CID 124751741
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27880938
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 118766194
1-[3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 131936203
2-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399832
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
7-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175642947

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 91784190) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1ncnc(N2CCN(C(=O)CSc3nnc(N)s3)CC2)c1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is XDBDXZHPSZCDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7OS2/c1-9-10(2)16-8-17-12(9)21-5-3-20(4-6-21)11(22)7-23-14-19-18-13(15)24-14/h8H,3-7H2,1-2H3,(H2,15,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 365.49 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 91784190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).