N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide

C16H21N5OS — CID 119940587

IUPACN-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
SMILESCC(NC(=O)CC1CSCCN1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H21N5OS/c1-12(18-16(22)9-13-11-23-8-7-17-13)15-10-21(20-19-15)14-5-3-2-4-6-14/h2-6,10,12-13,17H,7-9,11H2,1H3,(H,18,22)
InChIKeyVEKRYGTVMZJCTA-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.54
Rot. Bonds5

About N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide

N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119940587) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119940587
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
SMILESCC(NC(=O)CC1CSCCN1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H21N5OS/c1-12(18-16(22)9-13-11-23-8-7-17-13)15-10-21(20-19-15)14-5-3-2-4-6-14/h2-6,10,12-13,17H,7-9,11H2,1H3,(H,18,22)
InChIKeyVEKRYGTVMZJCTA-UHFFFAOYSA-N
XLogP1.54
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1-phenyltriazol-4-yl)ethyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119822429
2-thiomorpholin-3-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 119935563
N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119942310
N-[1-(2-chlorophenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935389
N-[1-(1-methylpyrazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119939022
N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119942195
N-(1-naphthalen-2-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 119935410
N-[1-(3-imidazol-1-ylphenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119942551
N-[1-(4-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 66420296
N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937796
2-phenyl-2-[(2-thiomorpholin-3-ylacetyl)amino]acetic acid
CID 66422867
N-[(1S)-1-(3-bromophenyl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 81375971

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide (CID 119940587) is N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide is CC(NC(=O)CC1CSCCN1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is VEKRYGTVMZJCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12(18-16(22)9-13-11-23-8-7-17-13)15-10-21(20-19-15)14-5-3-2-4-6-14/h2-6,10,12-13,17H,7-9,11H2,1H3,(H,18,22).
What are the key properties of N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide?
N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 331.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-phenyltriazol-4-yl)ethyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119940587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).