N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22ClN5O2S — CID 2223813

IUPACN-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2S/c1-27-19(13-28-12-16(11-21(28)30)15-7-3-2-4-8-15)25-26-22(27)31-14-20(29)24-18-10-6-5-9-17(18)23/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyQDDLXRDNVMPXGH-INIZCTEOSA-N
MW455.97 g/mol
LogP3.72
Rot. Bonds7

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

N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2223813) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2223813
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O2S/c1-27-19(13-28-12-16(11-21(28)30)15-7-3-2-4-8-15)25-26-22(27)31-14-20(29)24-18-10-6-5-9-17(18)23/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyQDDLXRDNVMPXGH-INIZCTEOSA-N
XLogP3.72
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4772876
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
3-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)propanamide
CID 2973494
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758
N-(2-chlorophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176616
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2223813) is N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QDDLXRDNVMPXGH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-27-19(13-28-12-16(11-21(28)30)15-7-3-2-4-8-15)25-26-22(27)31-14-20(29)24-18-10-6-5-9-17(18)23/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-methyl-5-[[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2223813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).