1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone

C16H25N3OS — CID 102545701

IUPAC1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)c(SC(C)(C)C)cn2)CC1
InChIInChI=1S/C16H25N3OS/c1-12-10-15(17-11-14(12)21-16(3,4)5)19-8-6-18(7-9-19)13(2)20/h10-11H,6-9H2,1-5H3
InChIKeyAHJSEWGHTNUEPS-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.95
Rot. Bonds2

About 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone

1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 102545701) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID102545701
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)c(SC(C)(C)C)cn2)CC1
InChIInChI=1S/C16H25N3OS/c1-12-10-15(17-11-14(12)21-16(3,4)5)19-8-6-18(7-9-19)13(2)20/h10-11H,6-9H2,1-5H3
InChIKeyAHJSEWGHTNUEPS-UHFFFAOYSA-N
XLogP2.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-4-propan-2-ylpiperazine
CID 102545681
1-[4-[5-[(1R)-1-hydroxypropyl]-4-methyl-2-pyridinyl]piperazin-1-yl]ethanone
CID 124502067
1-[4-[5-[(1S)-1-aminoethyl]-4-methyl-2-pyridinyl]piperazin-1-yl]ethanone
CID 124502071
1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 79176493
tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
1-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 102545834
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167219049
1-[4-[5-[(R)-amino(phenyl)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 124503003
4-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 102545588
6-(4-acetylpiperazin-1-yl)-N-tert-butyl-2-methylpyrimidine-4-carboxamide
CID 109367737
1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335363
2,2-dimethyl-1-[4-[5-(3-propan-2-ylphenyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 165380517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone (CID 102545701) is 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)c(SC(C)(C)C)cn2)CC1.
What is the InChIKey of 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is AHJSEWGHTNUEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12-10-15(17-11-14(12)21-16(3,4)5)19-8-6-18(7-9-19)13(2)20/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone?
1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 307.46 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butylsulfanyl-4-methyl-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 102545701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).