[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C20H23N5O2S — CID 166495096

IUPAC[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(Cn2cc(CN3CCN(C(=O)c4cccs4)CC3)nn2)c1
InChIInChI=1S/C20H23N5O2S/c1-27-18-5-2-4-16(12-18)13-25-15-17(21-22-25)14-23-7-9-24(10-8-23)20(26)19-6-3-11-28-19/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyYPRWUBCBSBBNAV-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.35
Rot. Bonds6

About [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 166495096) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID166495096
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(Cn2cc(CN3CCN(C(=O)c4cccs4)CC3)nn2)c1
InChIInChI=1S/C20H23N5O2S/c1-27-18-5-2-4-16(12-18)13-25-15-17(21-22-25)14-23-7-9-24(10-8-23)20(26)19-6-3-11-28-19/h2-6,11-12,15H,7-10,13-14H2,1H3
InChIKeyYPRWUBCBSBBNAV-UHFFFAOYSA-N
XLogP2.35
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methoxyphenyl)[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814854
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903169
US11584755, Example 150
CID 138512894
[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902560
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903072
[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903073
[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903074
[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903203
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 53240029
1-{[1-(3-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-5-yl]methyl}-4-(2-thienylcarbonyl)piperazine
CID 71791895
N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
CID 177377002
[(2R,4S,5S)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 53245359

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 166495096) is [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1cccc(Cn2cc(CN3CCN(C(=O)c4cccs4)CC3)nn2)c1.
What is the InChIKey of [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YPRWUBCBSBBNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-27-18-5-2-4-16(12-18)13-25-15-17(21-22-25)14-23-7-9-24(10-8-23)20(26)19-6-3-11-28-19/h2-6,11-12,15H,7-10,13-14H2,1H3.
What are the key properties of [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 397.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 166495096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).