[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

C20H26N4O2S — CID 50966196

IUPAC[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C20H26N4O2S/c1-4-13-26-17-8-6-5-7-16(17)19(25)24-11-9-15(10-12-24)14-18-21-22-20(27-3)23(18)2/h4-8,15H,1,9-14H2,2-3H3
InChIKeyXFGUCFLHRLGGNK-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.20
Rot. Bonds7

About [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone

[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (PubChem CID 50966196) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
PubChem CID50966196
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccccc1C(=O)N1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C20H26N4O2S/c1-4-13-26-17-8-6-5-7-16(17)19(25)24-11-9-15(10-12-24)14-18-21-22-20(27-3)23(18)2/h4-8,15H,1,9-14H2,2-3H3
InChIKeyXFGUCFLHRLGGNK-UHFFFAOYSA-N
XLogP3.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The IUPAC name of [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone (CID 50966196) is [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is C=CCOc1ccccc1C(=O)N1CCC(Cc2nnc(SC)n2C)CC1.
What is the InChIKey of [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
The InChIKey is XFGUCFLHRLGGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-13-26-17-8-6-5-7-16(17)19(25)24-11-9-15(10-12-24)14-18-21-22-20(27-3)23(18)2/h4-8,15H,1,9-14H2,2-3H3.
What are the key properties of [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone?
[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone has a molecular weight of 386.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-(2-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 50966196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).