4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C17H29N5OS — CID 17269940

IUPAC4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCCn1ncc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1C
InChIInChI=1S/C17H29N5OS/c1-3-22-14(2)15(11-19-22)13-20-6-8-21(9-7-20)17(24)18-12-16-5-4-10-23-16/h11,16H,3-10,12-13H2,1-2H3,(H,18,24)
InChIKeyWAAJSWNBYWPXHZ-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.38
Rot. Bonds5

About 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 17269940) has the molecular formula C17H29N5OS and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID17269940
Molecular FormulaC17H29N5OS
Molecular Weight351.52 g/mol
Exact Mass351.21
IUPAC Name4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCCn1ncc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1C
InChIInChI=1S/C17H29N5OS/c1-3-22-14(2)15(11-19-22)13-20-6-8-21(9-7-20)17(24)18-12-16-5-4-10-23-16/h11,16H,3-10,12-13H2,1-2H3,(H,18,24)
InChIKeyWAAJSWNBYWPXHZ-UHFFFAOYSA-N
XLogP1.38
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.38
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

4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
N-[[(3R,4R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]methyl]pyrrolidine-1-carboxamide
CID 164638633
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 17269940) is 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is CCn1ncc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1C.
What is the InChIKey of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is WAAJSWNBYWPXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS/c1-3-22-14(2)15(11-19-22)13-20-6-8-21(9-7-20)17(24)18-12-16-5-4-10-23-16/h11,16H,3-10,12-13H2,1-2H3,(H,18,24).
What are the key properties of 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 351.52 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17269940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).