N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

C17H22N4OS — CID 119937579

IUPACN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H22N4OS/c22-17(10-16-13-23-8-6-18-16)19-11-14-3-1-4-15(9-14)12-21-7-2-5-20-21/h1-5,7,9,16,18H,6,8,10-13H2,(H,19,22)
InChIKeyCLYCULZHKCCTKJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.64
Rot. Bonds6

About N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119937579) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119937579
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H22N4OS/c22-17(10-16-13-23-8-6-18-16)19-11-14-3-1-4-15(9-14)12-21-7-2-5-20-21/h1-5,7,9,16,18H,6,8,10-13H2,(H,19,22)
InChIKeyCLYCULZHKCCTKJ-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (CID 119937579) is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is CLYCULZHKCCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-17(10-16-13-23-8-6-18-16)19-11-14-3-1-4-15(9-14)12-21-7-2-5-20-21/h1-5,7,9,16,18H,6,8,10-13H2,(H,19,22).
What are the key properties of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
N-[[3-(pyrazol-1-ylmethyl)phenyl]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-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119937579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).