N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21ClN6OS2 — CID 1440505

IUPACN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1Cl
InChIInChI=1S/C22H21ClN6OS2/c1-14-8-9-16(10-17(14)23)25-20(30)13-32-22-28-27-19(29(22)2)11-24-21-26-18(12-31-21)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,24,26)(H,25,30)
InChIKeyRUUXBXRPNQHMDK-UHFFFAOYSA-N
MW485.04 g/mol
LogP5.24
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1440505) has the molecular formula C22H21ClN6OS2 and a molecular weight of 485.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1440505
Molecular FormulaC22H21ClN6OS2
Molecular Weight485.04 g/mol
Exact Mass484.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1Cl
InChIInChI=1S/C22H21ClN6OS2/c1-14-8-9-16(10-17(14)23)25-20(30)13-32-22-28-27-19(29(22)2)11-24-21-26-18(12-31-21)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,24,26)(H,25,30)
InChIKeyRUUXBXRPNQHMDK-UHFFFAOYSA-N
XLogP5.24
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.04
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23857854
methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3666822
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
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CID 3882356
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206710
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1441430
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716324
3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521891
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511
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CID 2234105
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1440505) is N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RUUXBXRPNQHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS2/c1-14-8-9-16(10-17(14)23)25-20(30)13-32-22-28-27-19(29(22)2)11-24-21-26-18(12-31-21)15-6-4-3-5-7-15/h3-10,12H,11,13H2,1-2H3,(H,24,26)(H,25,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.04 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1440505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).