1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C13H22N4OS2 — CID 95217082

IUPAC1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(C(C)C)[C@H](C)C2)s1
InChIInChI=1S/C13H22N4OS2/c1-9(2)17-6-5-16(7-10(17)3)12(18)8-19-13-15-14-11(4)20-13/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyOHMMHDYZVHYQIS-SNVBAGLBSA-N
MW314.48 g/mol
LogP1.88
Rot. Bonds4

About 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 95217082) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID95217082
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(C(C)C)[C@H](C)C2)s1
InChIInChI=1S/C13H22N4OS2/c1-9(2)17-6-5-16(7-10(17)3)12(18)8-19-13-15-14-11(4)20-13/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyOHMMHDYZVHYQIS-SNVBAGLBSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24577406
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]imidazolidin-4-one
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1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 45168246
(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95142678
1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 56742211
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 17446651
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
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CID 91778297
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265
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CID 4668021
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CID 30009960

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 95217082) is 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCN(C(C)C)[C@H](C)C2)s1.
What is the InChIKey of 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is OHMMHDYZVHYQIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-9(2)17-6-5-16(7-10(17)3)12(18)8-19-13-15-14-11(4)20-13/h9-10H,5-8H2,1-4H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 314.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 95217082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).