2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol

C15H25N3S — CID 135258457

IUPAC2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol
SMILESC[C@@H]1CN(c2ccc(C(C)(C)S)nc2)C[C@H](C)N1C
InChIInChI=1S/C15H25N3S/c1-11-9-18(10-12(2)17(11)5)13-6-7-14(16-8-13)15(3,4)19/h6-8,11-12,19H,9-10H2,1-5H3/t11-,12+
InChIKeyFQOVIYOMFIVAKZ-TXEJJXNPSA-N
MW279.45 g/mol
LogP2.78
Rot. Bonds2

About 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol

2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol (PubChem CID 135258457) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol.

Molecular Properties

Compound Name2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol
PubChem CID135258457
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol
SMILESC[C@@H]1CN(c2ccc(C(C)(C)S)nc2)C[C@H](C)N1C
InChIInChI=1S/C15H25N3S/c1-11-9-18(10-12(2)17(11)5)13-6-7-14(16-8-13)15(3,4)19/h6-8,11-12,19H,9-10H2,1-5H3/t11-,12+
InChIKeyFQOVIYOMFIVAKZ-TXEJJXNPSA-N
XLogP2.78
TPSA19.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-1-(6-tert-butyl-3-pyridinyl)-3,5-dimethylpiperazine
CID 135253699
3-(6-tert-butyl-3-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 155245209
4-(3,4-dichlorophenyl)-1,2,6-trimethylpiperazine
CID 11514596
(3R)-1-(6-tert-butyl-3-pyridinyl)pyrrolidin-3-ol
CID 171604045
1-(6-tert-butyl-3-pyridinyl)-N,N-dimethylpyrrolidin-3-amine
CID 134595807
3-(6-chloro-3-pyridinyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 142421909
1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-[[2-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]piperidin-2-one
CID 11597590
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
3-bromo-5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]pyridazine
CID 175221367
[(3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methanol
CID 169180430
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
3-propan-2-yl-1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
CID 80505348

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol?
The IUPAC name of 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol (CID 135258457) is 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol.
What is the SMILES notation for 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol?
The canonical SMILES for 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol is C[C@@H]1CN(c2ccc(C(C)(C)S)nc2)C[C@H](C)N1C.
What is the InChIKey of 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol?
The InChIKey is FQOVIYOMFIVAKZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H25N3S/c1-11-9-18(10-12(2)17(11)5)13-6-7-14(16-8-13)15(3,4)19/h6-8,11-12,19H,9-10H2,1-5H3/t11-,12+.
What are the key properties of 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol?
2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol has a molecular weight of 279.45 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]propane-2-thiol is sourced from PubChem (CID 135258457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).