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

C19H24N6O3S — CID 650390

IUPACN-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCC(c3nnc(SCC(N)=O)n3C)CC2)c1
InChIInChI=1S/C19H24N6O3S/c1-12(26)14-4-3-5-15(10-14)21-18(28)25-8-6-13(7-9-25)17-22-23-19(24(17)2)29-11-16(20)27/h3-5,10,13H,6-9,11H2,1-2H3,(H2,20,27)(H,21,28)
InChIKeyZHQOEHWOOQZPOW-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.01
Rot. Bonds6

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

N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 650390) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID650390
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC NameN-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCC(c3nnc(SCC(N)=O)n3C)CC2)c1
InChIInChI=1S/C19H24N6O3S/c1-12(26)14-4-3-5-15(10-14)21-18(28)25-8-6-13(7-9-25)17-22-23-19(24(17)2)29-11-16(20)27/h3-5,10,13H,6-9,11H2,1-2H3,(H2,20,27)(H,21,28)
InChIKeyZHQOEHWOOQZPOW-UHFFFAOYSA-N
XLogP2.01
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 650390) is N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is CC(=O)c1cccc(NC(=O)N2CCC(c3nnc(SCC(N)=O)n3C)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is ZHQOEHWOOQZPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-12(26)14-4-3-5-15(10-14)21-18(28)25-8-6-13(7-9-25)17-22-23-19(24(17)2)29-11-16(20)27/h3-5,10,13H,6-9,11H2,1-2H3,(H2,20,27)(H,21,28).
What are the key properties of N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 650390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).