2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide

C15H24N4OS — CID 63336983

IUPAC2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCOc1c(C)cnc(CN2CCN(CC(N)=S)CC2)c1C
InChIInChI=1S/C15H24N4OS/c1-11-8-17-13(12(2)15(11)20-3)9-18-4-6-19(7-5-18)10-14(16)21/h8H,4-7,9-10H2,1-3H3,(H2,16,21)
InChIKeyVVQLSCPVOHWJBA-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336983) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63336983
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCOc1c(C)cnc(CN2CCN(CC(N)=S)CC2)c1C
InChIInChI=1S/C15H24N4OS/c1-11-8-17-13(12(2)15(11)20-3)9-18-4-6-19(7-5-18)10-14(16)21/h8H,4-7,9-10H2,1-3H3,(H2,16,21)
InChIKeyVVQLSCPVOHWJBA-UHFFFAOYSA-N
XLogP1.11
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-ol
CID 62021333
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazine
CID 63387078
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]morpholine
CID 171130228
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 63388026
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 103655825
2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56786278
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115304899
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917723
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502552
3-amino-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324759
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 63032394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide (CID 63336983) is 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide is COc1c(C)cnc(CN2CCN(CC(N)=S)CC2)c1C.
What is the InChIKey of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is VVQLSCPVOHWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-11-8-17-13(12(2)15(11)20-3)9-18-4-6-19(7-5-18)10-14(16)21/h8H,4-7,9-10H2,1-3H3,(H2,16,21).
What are the key properties of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 308.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).