[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C14H19N5O4S2 — CID 129356415

IUPAC[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cn(C[C@H](O)c3cccs3)nn2)CC1
InChIInChI=1S/C14H19N5O4S2/c1-25(22,23)19-6-4-17(5-7-19)14(21)11-9-18(16-15-11)10-12(20)13-3-2-8-24-13/h2-3,8-9,12,20H,4-7,10H2,1H3/t12-/m0/s1
InChIKeyYADHWNSPBXCSFG-LBPRGKRZSA-N
MW385.47 g/mol
LogP-0.21
Rot. Bonds5

About [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 129356415) has the molecular formula C14H19N5O4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID129356415
Molecular FormulaC14H19N5O4S2
Molecular Weight385.47 g/mol
Exact Mass385.09
IUPAC Name[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cn(C[C@H](O)c3cccs3)nn2)CC1
InChIInChI=1S/C14H19N5O4S2/c1-25(22,23)19-6-4-17(5-7-19)14(21)11-9-18(16-15-11)10-12(20)13-3-2-8-24-13/h2-3,8-9,12,20H,4-7,10H2,1H3/t12-/m0/s1
InChIKeyYADHWNSPBXCSFG-LBPRGKRZSA-N
XLogP-0.21
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 129356415) is [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cn(C[C@H](O)c3cccs3)nn2)CC1.
What is the InChIKey of [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YADHWNSPBXCSFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N5O4S2/c1-25(22,23)19-6-4-17(5-7-19)14(21)11-9-18(16-15-11)10-12(20)13-3-2-8-24-13/h2-3,8-9,12,20H,4-7,10H2,1H3/t12-/m0/s1.
What are the key properties of [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 385.47 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]triazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 129356415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).