2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

C24H27ClN6O2S — CID 27763489

IUPAC2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-16-8-7-9-17(2)22(16)27-20(32)14-26-21(33)15-34-24-29-28-23(30-12-5-6-13-30)31(24)19-11-4-3-10-18(19)25/h3-4,7-11H,5-6,12-15H2,1-2H3,(H,26,33)(H,27,32)
InChIKeyPGDSPIMJDJCJOK-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.98
Rot. Bonds8

About 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide

2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 27763489) has the molecular formula C24H27ClN6O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID27763489
Molecular FormulaC24H27ClN6O2S
Molecular Weight499.04 g/mol
Exact Mass498.16
IUPAC Name2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-16-8-7-9-17(2)22(16)27-20(32)14-26-21(33)15-34-24-29-28-23(30-12-5-6-13-30)31(24)19-11-4-3-10-18(19)25/h3-4,7-11H,5-6,12-15H2,1-2H3,(H,26,33)(H,27,32)
InChIKeyPGDSPIMJDJCJOK-UHFFFAOYSA-N
XLogP3.98
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16602173
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
2-[[4-(2-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813104
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753248
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415
N-(2,3-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27763015
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide (CID 27763489) is 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is PGDSPIMJDJCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S/c1-16-8-7-9-17(2)22(16)27-20(32)14-26-21(33)15-34-24-29-28-23(30-12-5-6-13-30)31(24)19-11-4-3-10-18(19)25/h3-4,7-11H,5-6,12-15H2,1-2H3,(H,26,33)(H,27,32).
What are the key properties of 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide?
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 499.04 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 27763489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).