N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C28H26ClN5O2S — CID 45200224

IUPACN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C28H26ClN5O2S/c29-24-10-5-4-9-22(24)19-37-28-32-31-25(34(28)18-20-7-2-1-3-8-20)17-30-27(36)21-12-14-23(15-13-21)33-16-6-11-26(33)35/h1-5,7-10,12-15H,6,11,16-19H2,(H,30,36)
InChIKeyOQTNHMMBSMYTER-UHFFFAOYSA-N
MW532.07 g/mol
LogP5.33
Rot. Bonds9

About N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 45200224) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID45200224
Molecular FormulaC28H26ClN5O2S
Molecular Weight532.07 g/mol
Exact Mass531.15
IUPAC NameN-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C28H26ClN5O2S/c29-24-10-5-4-9-22(24)19-37-28-32-31-25(34(28)18-20-7-2-1-3-8-20)17-30-27(36)21-12-14-23(15-13-21)33-16-6-11-26(33)35/h1-5,7-10,12-15H,6,11,16-19H2,(H,30,36)
InChIKeyOQTNHMMBSMYTER-UHFFFAOYSA-N
XLogP5.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 39724992
1-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8844789
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9041718
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
4-(2-oxopiperidin-1-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24516619
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
CID 42432750
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
N-[[2-(methoxymethyl)phenyl]methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 32604555
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 45200224) is N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide is O=C(NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is OQTNHMMBSMYTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c29-24-10-5-4-9-22(24)19-37-28-32-31-25(34(28)18-20-7-2-1-3-8-20)17-30-27(36)21-12-14-23(15-13-21)33-16-6-11-26(33)35/h1-5,7-10,12-15H,6,11,16-19H2,(H,30,36).
What are the key properties of N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 532.07 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 45200224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).