N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide

C15H27N5OS — CID 50959728

IUPACN-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cn(CCN2CCSCC2)nc1C
InChIInChI=1S/C15H27N5OS/c1-13-15(11-16-3-4-17-14(2)21)12-20(18-13)6-5-19-7-9-22-10-8-19/h12,16H,3-11H2,1-2H3,(H,17,21)
InChIKeyWNRQWNRMAQNRBQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP0.47
Rot. Bonds8

About N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide

N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide (PubChem CID 50959728) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide
PubChem CID50959728
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC NameN-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cn(CCN2CCSCC2)nc1C
InChIInChI=1S/C15H27N5OS/c1-13-15(11-16-3-4-17-14(2)21)12-20(18-13)6-5-19-7-9-22-10-8-19/h12,16H,3-11H2,1-2H3,(H,17,21)
InChIKeyWNRQWNRMAQNRBQ-UHFFFAOYSA-N
XLogP0.47
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide (CID 50959728) is N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cn(CCN2CCSCC2)nc1C.
What is the InChIKey of N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide?
The InChIKey is WNRQWNRMAQNRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-13-15(11-16-3-4-17-14(2)21)12-20(18-13)6-5-19-7-9-22-10-8-19/h12,16H,3-11H2,1-2H3,(H,17,21).
What are the key properties of N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide?
N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide has a molecular weight of 325.48 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-methyl-1-(2-thiomorpholin-4-ylethyl)pyrazol-4-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 50959728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).