N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23ClN6O2S — CID 25472454

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN6O2S/c1-15(16-6-4-7-17(23)12-16)25-20(30)14-32-22-27-26-19(13-28-11-5-9-21(28)31)29(22)18-8-2-3-10-24-18/h2-4,6-8,10,12,15H,5,9,11,13-14H2,1H3,(H,25,30)/t15-/m1/s1
InChIKeyBTGNSJNGWCRIDI-OAHLLOKOSA-N
MW470.99 g/mol
LogP3.41
Rot. Bonds8

About N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25472454) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID25472454
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN6O2S/c1-15(16-6-4-7-17(23)12-16)25-20(30)14-32-22-27-26-19(13-28-11-5-9-21(28)31)29(22)18-8-2-3-10-24-18/h2-4,6-8,10,12,15H,5,9,11,13-14H2,1H3,(H,25,30)/t15-/m1/s1
InChIKeyBTGNSJNGWCRIDI-OAHLLOKOSA-N
XLogP3.41
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25472454) is N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](NC(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BTGNSJNGWCRIDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-15(16-6-4-7-17(23)12-16)25-20(30)14-32-22-27-26-19(13-28-11-5-9-21(28)31)29(22)18-8-2-3-10-24-18/h2-4,6-8,10,12,15H,5,9,11,13-14H2,1H3,(H,25,30)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.99 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25472454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).