1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide

C16H18N4O2S2 — CID 100686853

IUPAC1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(C[C@@H](O)c2ccsc2)nn1)c1cccs1
InChIInChI=1S/C16H18N4O2S2/c1-2-12(15-4-3-6-24-15)17-16(22)13-8-20(19-18-13)9-14(21)11-5-7-23-10-11/h3-8,10,12,14,21H,2,9H2,1H3,(H,17,22)/t12-,14-/m1/s1
InChIKeyPWYSXJGCGNWCLR-TZMCWYRMSA-N
MW362.48 g/mol
LogP3.02
Rot. Bonds7

About 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide

1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide (PubChem CID 100686853) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
PubChem CID100686853
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cn(C[C@@H](O)c2ccsc2)nn1)c1cccs1
InChIInChI=1S/C16H18N4O2S2/c1-2-12(15-4-3-6-24-15)17-16(22)13-8-20(19-18-13)9-14(21)11-5-7-23-10-11/h3-8,10,12,14,21H,2,9H2,1H3,(H,17,22)/t12-,14-/m1/s1
InChIKeyPWYSXJGCGNWCLR-TZMCWYRMSA-N
XLogP3.02
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide with MolForge

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]triazole-4-carboxamide
CID 94813373
methyl 3-[(1-benzyltriazole-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 134033627
4-chloro-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 47316513
5-cyano-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 55229031
5-(methylamino)-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 104640542
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 129356465
1-[2-(2,2-dimethylpropanoylamino)ethyl]-N-(1-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45223370
[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 129356415
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406
2,3-dihydroxy-N-(1-thiophen-2-ylpropyl)benzamide
CID 114344112
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide (CID 100686853) is 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide is CC[C@@H](NC(=O)c1cn(C[C@@H](O)c2ccsc2)nn1)c1cccs1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
The InChIKey is PWYSXJGCGNWCLR-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-2-12(15-4-3-6-24-15)17-16(22)13-8-20(19-18-13)9-14(21)11-5-7-23-10-11/h3-8,10,12,14,21H,2,9H2,1H3,(H,17,22)/t12-,14-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide?
1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]-N-[(1R)-1-thiophen-2-ylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 100686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).