N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide

C17H22N4OS — CID 119936949

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H22N4OS/c22-17(8-16-13-23-7-6-18-16)19-9-15-10-20-21(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16,18H,6-9,11,13H2,(H,19,22)
InChIKeyUXFGDSKTZOJZBU-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.64
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119936949) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119936949
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H22N4OS/c22-17(8-16-13-23-7-6-18-16)19-9-15-10-20-21(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16,18H,6-9,11,13H2,(H,19,22)
InChIKeyUXFGDSKTZOJZBU-UHFFFAOYSA-N
XLogP1.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-fluorophenyl)methyl]-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24819201
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
CID 16191803
N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 24790868
6-oxo-1-(2-phenylethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide
CID 24791087
1-(2-fluorobenzyl)-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide
CID 24793924
N-ethyl-2-(3-keto-1-phenethyl-piperazin-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 24794239
1-(2-fluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24794256
N-cyclopentyl-2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]acetamide
CID 32159629
US10617680, Example 168
CID 135355552
US10562891, Example 154
CID 154826837
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24790448
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24790875

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide (CID 119936949) is N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is UXFGDSKTZOJZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(8-16-13-23-7-6-18-16)19-9-15-10-20-21(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16,18H,6-9,11,13H2,(H,19,22).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 330.46 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119936949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).