methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C19H24N4O4S — CID 7870096

IUPACmethyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)CC1
InChIInChI=1S/C19H24N4O4S/c1-22-17(13-4-6-15(26-2)7-5-13)20-21-19(22)28-12-16(24)23-10-8-14(9-11-23)18(25)27-3/h4-7,14H,8-12H2,1-3H3
InChIKeyWTEUPFNIHWXVTQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.99
Rot. Bonds6

About methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 7870096) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID7870096
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Namemethyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)CC1
InChIInChI=1S/C19H24N4O4S/c1-22-17(13-4-6-15(26-2)7-5-13)20-21-19(22)28-12-16(24)23-10-8-14(9-11-23)18(25)27-3/h4-7,14H,8-12H2,1-3H3
InChIKeyWTEUPFNIHWXVTQ-UHFFFAOYSA-N
XLogP1.99
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
1-[(2S)-2-ethylmorpholin-4-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 52522210
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7870006
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26017009
N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7516156
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 7870096) is methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)CC1.
What is the InChIKey of methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is WTEUPFNIHWXVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-22-17(13-4-6-15(26-2)7-5-13)20-21-19(22)28-12-16(24)23-10-8-14(9-11-23)18(25)27-3/h4-7,14H,8-12H2,1-3H3.
What are the key properties of methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7870096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).