2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

C22H22N6OS2 — CID 16509682

IUPAC2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C22H22N6OS2/c1-14-8-9-19(16(3)10-14)28-22(25-26-27-28)31-13-17-12-30-21(23-17)11-20(29)24-18-7-5-4-6-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,24,29)
InChIKeyDHMCMEDIFVTXMK-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.52
Rot. Bonds7

About 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 16509682) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID16509682
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C22H22N6OS2/c1-14-8-9-19(16(3)10-14)28-22(25-26-27-28)31-13-17-12-30-21(23-17)11-20(29)24-18-7-5-4-6-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,24,29)
InChIKeyDHMCMEDIFVTXMK-UHFFFAOYSA-N
XLogP4.52
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7674118
2-[4-[(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112785254
2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112786112
2-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112784143
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2535547
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 8963723
N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
2-[4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112782398
2-[4-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 55308679
N-[(2,3-dimethylphenyl)carbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27241030
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2570787
N-(2-methylphenyl)-2-[4-[[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55375806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 16509682) is 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccc(-n2nnnc2SCc2csc(CC(=O)Nc3ccccc3C)n2)c(C)c1.
What is the InChIKey of 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is DHMCMEDIFVTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-14-8-9-19(16(3)10-14)28-22(25-26-27-28)31-13-17-12-30-21(23-17)11-20(29)24-18-7-5-4-6-15(18)2/h4-10,12H,11,13H2,1-3H3,(H,24,29).
What are the key properties of 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16509682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).