4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

C18H24N6O3S — CID 3231962

IUPAC4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(c2nnc(SCC(N)=O)n2C)CC1
InChIInChI=1S/C18H24N6O3S/c1-23-16(21-22-18(23)28-11-15(19)25)12-7-9-24(10-8-12)17(26)20-13-5-3-4-6-14(13)27-2/h3-6,12H,7-11H2,1-2H3,(H2,19,25)(H,20,26)
InChIKeySTWCLLOPFFYIKW-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.81
Rot. Bonds6

About 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 3231962) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
PubChem CID3231962
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCC(c2nnc(SCC(N)=O)n2C)CC1
InChIInChI=1S/C18H24N6O3S/c1-23-16(21-22-18(23)28-11-15(19)25)12-7-9-24(10-8-12)17(26)20-13-5-3-4-6-14(13)27-2/h3-6,12H,7-11H2,1-2H3,(H2,19,25)(H,20,26)
InChIKeySTWCLLOPFFYIKW-UHFFFAOYSA-N
XLogP1.81
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide (CID 3231962) is 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide is COc1ccccc1NC(=O)N1CCC(c2nnc(SCC(N)=O)n2C)CC1.
What is the InChIKey of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is STWCLLOPFFYIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-23-16(21-22-18(23)28-11-15(19)25)12-7-9-24(10-8-12)17(26)20-13-5-3-4-6-14(13)27-2/h3-6,12H,7-11H2,1-2H3,(H2,19,25)(H,20,26).
What are the key properties of 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 3231962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).