N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H22ClN5OS2 — CID 4819169

IUPACN-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H22ClN5OS2/c1-16(2)29-15-25-27-23(29)32-14-21(30)28(12-17-6-4-3-5-7-17)22-26-20(13-31-22)18-8-10-19(24)11-9-18/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyDZDPRVLHGHVSKL-UHFFFAOYSA-N
MW484.05 g/mol
LogP5.96
Rot. Bonds8

About N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4819169) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4819169
Molecular FormulaC23H22ClN5OS2
Molecular Weight484.05 g/mol
Exact Mass483.10
IUPAC NameN-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H22ClN5OS2/c1-16(2)29-15-25-27-23(29)32-14-21(30)28(12-17-6-4-3-5-7-17)22-26-20(13-31-22)18-8-10-19(24)11-9-18/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyDZDPRVLHGHVSKL-UHFFFAOYSA-N
XLogP5.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 55869601
2-(4-acetamidophenyl)sulfanyl-N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 16543501
N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3993000
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 2338408
[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419712
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2338414
2-(4-chlorophenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7675706
N-benzyl-N-(4-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 3173507
[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2463752
N'-benzyl-N'-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 39476767
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] propanoate
CID 18230833

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4819169) is N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DZDPRVLHGHVSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-16(2)29-15-25-27-23(29)32-14-21(30)28(12-17-6-4-3-5-7-17)22-26-20(13-31-22)18-8-10-19(24)11-9-18/h3-11,13,15-16H,12,14H2,1-2H3.
What are the key properties of N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 484.05 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).