2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide

C14H25N5S — CID 63341675

IUPAC2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C14H25N5S/c1-3-4-13(14(15)20)19-7-5-18(6-8-19)11-12-9-16-17(2)10-12/h9-10,13H,3-8,11H2,1-2H3,(H2,15,20)
InChIKeyRCBIQJBVSBPGEQ-UHFFFAOYSA-N
MW295.46 g/mol
LogP0.99
Rot. Bonds6

About 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide

2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide (PubChem CID 63341675) has the molecular formula C14H25N5S and a molecular weight of 295.46 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
PubChem CID63341675
Molecular FormulaC14H25N5S
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC Name2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C14H25N5S/c1-3-4-13(14(15)20)19-7-5-18(6-8-19)11-12-9-16-17(2)10-12/h9-10,13H,3-8,11H2,1-2H3,(H2,15,20)
InChIKeyRCBIQJBVSBPGEQ-UHFFFAOYSA-N
XLogP0.99
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 50.99
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

2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pentanethioamide
CID 63341766
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341575
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341798
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 62127922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide (CID 63341675) is 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide?
The InChIKey is RCBIQJBVSBPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S/c1-3-4-13(14(15)20)19-7-5-18(6-8-19)11-12-9-16-17(2)10-12/h9-10,13H,3-8,11H2,1-2H3,(H2,15,20).
What are the key properties of 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide?
2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide has a molecular weight of 295.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).