ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate

C18H22N4O3S — CID 9345062

IUPACethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C18H22N4O3S/c1-2-25-17(24)15-10-6-7-11-21(15)16(23)12-26-18-20-19-13-22(18)14-8-4-3-5-9-14/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3/t15-/m1/s1
InChIKeyQTZDPEZWUDSXMX-OAHLLOKOSA-N
MW374.47 g/mol
LogP2.30
Rot. Bonds6

About ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate (PubChem CID 9345062) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
PubChem CID9345062
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Nameethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C18H22N4O3S/c1-2-25-17(24)15-10-6-7-11-21(15)16(23)12-26-18-20-19-13-22(18)14-8-4-3-5-9-14/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3/t15-/m1/s1
InChIKeyQTZDPEZWUDSXMX-OAHLLOKOSA-N
XLogP2.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
CID 8804363
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
(2R)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 79035288
1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132280
ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 8644793
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
(2S)-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136696
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate (CID 9345062) is ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?
The InChIKey is QTZDPEZWUDSXMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-25-17(24)15-10-6-7-11-21(15)16(23)12-26-18-20-19-13-22(18)14-8-4-3-5-9-14/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 9345062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).