2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide

C21H16Cl2FN5O2S2 — CID 19633820

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H16Cl2FN5O2S2/c1-29-18(9-31-17-7-6-14(24)8-15(17)23)27-28-21(29)33-11-19(30)26-20-25-16(10-32-20)12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,25,26,30)
InChIKeyOXBBLYHFPCBFSR-UHFFFAOYSA-N
MW524.43 g/mol
LogP5.69
Rot. Bonds8

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

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19633820) has the molecular formula C21H16Cl2FN5O2S2 and a molecular weight of 524.43 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID19633820
Molecular FormulaC21H16Cl2FN5O2S2
Molecular Weight524.43 g/mol
Exact Mass523.01
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H16Cl2FN5O2S2/c1-29-18(9-31-17-7-6-14(24)8-15(17)23)27-28-21(29)33-11-19(30)26-20-25-16(10-32-20)12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,25,26,30)
InChIKeyOXBBLYHFPCBFSR-UHFFFAOYSA-N
XLogP5.69
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19632929
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19633931
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165541
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17305424
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633157
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21165882
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 19633866
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715655
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643400
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729082
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19633865
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19633161

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 19633820) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide is Cn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is OXBBLYHFPCBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2S2/c1-29-18(9-31-17-7-6-14(24)8-15(17)23)27-28-21(29)33-11-19(30)26-20-25-16(10-32-20)12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,25,26,30).
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 524.43 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19633820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).