[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate

C18H18N4O3S — CID 55640899

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
SMILESCC(OC(=O)c1cn(Cc2ccccc2)nn1)C(=O)NCc1cccs1
InChIInChI=1S/C18H18N4O3S/c1-13(17(23)19-10-15-8-5-9-26-15)25-18(24)16-12-22(21-20-16)11-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,19,23)
InChIKeySBTNJRJYDPVPTD-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.25
Rot. Bonds7

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640899) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
PubChem CID55640899
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate
SMILESCC(OC(=O)c1cn(Cc2ccccc2)nn1)C(=O)NCc1cccs1
InChIInChI=1S/C18H18N4O3S/c1-13(17(23)19-10-15-8-5-9-26-15)25-18(24)16-12-22(21-20-16)11-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,19,23)
InChIKeySBTNJRJYDPVPTD-UHFFFAOYSA-N
XLogP2.25
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 8734898
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18100278
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55517290
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18091594
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[[1-(thiophen-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119225272
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate (CID 55640899) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate is CC(OC(=O)c1cn(Cc2ccccc2)nn1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate?
The InChIKey is SBTNJRJYDPVPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-13(17(23)19-10-15-8-5-9-26-15)25-18(24)16-12-22(21-20-16)11-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,19,23).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).