(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide

C17H23N5OS — CID 94821206

IUPAC(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
SMILESCCn1cnnc1CNC(=O)[C@@H](c1ccccc1)N1CCSCC1
InChIInChI=1S/C17H23N5OS/c1-2-21-13-19-20-15(21)12-18-17(23)16(14-6-4-3-5-7-14)22-8-10-24-11-9-22/h3-7,13,16H,2,8-12H2,1H3,(H,18,23)/t16-/m1/s1
InChIKeyDAWUASQGVGDSNE-MRXNPFEDSA-N
MW345.47 g/mol
LogP1.70
Rot. Bonds6

About (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide

(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide (PubChem CID 94821206) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound Name(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
PubChem CID94821206
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
SMILESCCn1cnnc1CNC(=O)[C@@H](c1ccccc1)N1CCSCC1
InChIInChI=1S/C17H23N5OS/c1-2-21-13-19-20-15(21)12-18-17(23)16(14-6-4-3-5-7-14)22-8-10-24-11-9-22/h3-7,13,16H,2,8-12H2,1H3,(H,18,23)/t16-/m1/s1
InChIKeyDAWUASQGVGDSNE-MRXNPFEDSA-N
XLogP1.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(ethylamino)ethyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119508146
N-(2-aminoethyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119384567
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 95282210
(2S)-2-phenyl-N-(1,3-thiazol-2-ylmethyl)-2-thiomorpholin-4-ylacetamide
CID 95302146
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
(2S)-2-phenyl-N-(1H-pyrazol-5-ylmethyl)-2-thiomorpholin-4-ylacetamide
CID 94819164
2-phenyl-N-(1H-pyrazol-5-ylmethyl)-2-thiomorpholin-4-ylacetamide
CID 51099897
1-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173
N-(3-amino-2-methylpropyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119996171
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?
The IUPAC name of (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide (CID 94821206) is (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide is CCn1cnnc1CNC(=O)[C@@H](c1ccccc1)N1CCSCC1.
What is the InChIKey of (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?
The InChIKey is DAWUASQGVGDSNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-21-13-19-20-15(21)12-18-17(23)16(14-6-4-3-5-7-14)22-8-10-24-11-9-22/h3-7,13,16H,2,8-12H2,1H3,(H,18,23)/t16-/m1/s1.
What are the key properties of (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide?
(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide has a molecular weight of 345.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 94821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).