N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19Cl2N5OS3 — CID 19717988

IUPACN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc(C)c1
InChIInChI=1S/C21H19Cl2N5OS3/c1-3-6-28-19(13-7-12(2)30-9-13)26-27-21(28)32-11-18(29)25-20-24-17(10-31-20)15-5-4-14(22)8-16(15)23/h4-5,7-10H,3,6,11H2,1-2H3,(H,24,25,29)
InChIKeyLVQXGLDIJRWPJD-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.89
Rot. Bonds8

About N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19717988) has the molecular formula C21H19Cl2N5OS3 and a molecular weight of 524.52 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19717988
Molecular FormulaC21H19Cl2N5OS3
Molecular Weight524.52 g/mol
Exact Mass523.01
IUPAC NameN-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc(C)c1
InChIInChI=1S/C21H19Cl2N5OS3/c1-3-6-28-19(13-7-12(2)30-9-13)26-27-21(28)32-11-18(29)25-20-24-17(10-31-20)15-5-4-14(22)8-16(15)23/h4-5,7-10H,3,6,11H2,1-2H3,(H,24,25,29)
InChIKeyLVQXGLDIJRWPJD-UHFFFAOYSA-N
XLogP6.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715914
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719322
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720250
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716322
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303171
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 17269337
2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723431
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716035
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729880
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732016
N-(4-methoxyphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718051
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723283

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19717988) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc(C)c1.
What is the InChIKey of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LVQXGLDIJRWPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5OS3/c1-3-6-28-19(13-7-12(2)30-9-13)26-27-21(28)32-11-18(29)25-20-24-17(10-31-20)15-5-4-14(22)8-16(15)23/h4-5,7-10H,3,6,11H2,1-2H3,(H,24,25,29).
What are the key properties of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 524.52 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19717988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).