1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one

C26H42N4O2S — CID 135180423

IUPAC1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one
SMILESCSC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1
InChIInChI=1S/C26H42N4O2S/c1-25(2,3)24(32)21-7-8-23(27-17-21)30-15-13-29(14-16-30)18-20-9-11-28(12-10-20)19-22(31)26(4,5)33-6/h7-8,17,20H,9-16,18-19H2,1-6H3
InChIKeyVBMCCBFZWHMESN-UHFFFAOYSA-N
MW474.72 g/mol
LogP3.86
Rot. Bonds8

About 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one

1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one (PubChem CID 135180423) has the molecular formula C26H42N4O2S and a molecular weight of 474.72 g/mol. Its IUPAC name is 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one
PubChem CID135180423
Molecular FormulaC26H42N4O2S
Molecular Weight474.72 g/mol
Exact Mass474.30
IUPAC Name1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one
SMILESCSC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1
InChIInChI=1S/C26H42N4O2S/c1-25(2,3)24(32)21-7-8-23(27-17-21)30-15-13-29(14-16-30)18-20-9-11-28(12-10-20)19-22(31)26(4,5)33-6/h7-8,17,20H,9-16,18-19H2,1-6H3
InChIKeyVBMCCBFZWHMESN-UHFFFAOYSA-N
XLogP3.86
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.72
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one with MolForge

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Related Compounds

6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
CID 166765068
2-methyl-1-[6-[4-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]butan-1-one
CID 142385744
6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 176985331
6-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3-carbothioamide
CID 61443099
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
6-[4-(cyclopropylmethyl)piperazin-1-yl]pyridin-3-ol
CID 171356053
1-[(1S,4S)-5-[3-[3-(2,2-dimethylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 159902897
6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
5-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pyridine
CID 171429390
1-tert-butyl-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171429399
[6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133447932
methyl 2-[4-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]acetate
CID 133333967

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one?
The IUPAC name of 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one (CID 135180423) is 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one?
The canonical SMILES for 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one is CSC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.
What is the InChIKey of 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one?
The InChIKey is VBMCCBFZWHMESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O2S/c1-25(2,3)24(32)21-7-8-23(27-17-21)30-15-13-29(14-16-30)18-20-9-11-28(12-10-20)19-22(31)26(4,5)33-6/h7-8,17,20H,9-16,18-19H2,1-6H3.
What are the key properties of 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one?
1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one has a molecular weight of 474.72 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one is sourced from PubChem (CID 135180423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).