2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide

C21H22N2O3S2 — CID 16839657

IUPAC2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(CSc2nc(CC(=O)Nc3ccccc3C)cs2)cc(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-14-6-4-5-7-19(14)23-20(24)10-16-13-28-21(22-16)27-12-15-8-17(25-2)11-18(9-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,24)
InChIKeyXRGUVWUAJBAPKA-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.94
Rot. Bonds8

About 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide

2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 16839657) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
PubChem CID16839657
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(CSc2nc(CC(=O)Nc3ccccc3C)cs2)cc(OC)c1
InChIInChI=1S/C21H22N2O3S2/c1-14-6-4-5-7-19(14)23-20(24)10-16-13-28-21(22-16)27-12-15-8-17(25-2)11-18(9-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,24)
InChIKeyXRGUVWUAJBAPKA-UHFFFAOYSA-N
XLogP4.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899746
methyl 4-[[2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16899737
N-(2-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900318
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900442
N-(2,4-dimethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16839739
N-(3-chloro-4-fluorophenyl)-2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899743
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900107
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
N-(2-ethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900321
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899648
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16899982
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxy-4-methylphenyl)acetamide
CID 16900611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide (CID 16839657) is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide is COc1cc(CSc2nc(CC(=O)Nc3ccccc3C)cs2)cc(OC)c1.
What is the InChIKey of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is XRGUVWUAJBAPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-14-6-4-5-7-19(14)23-20(24)10-16-13-28-21(22-16)27-12-15-8-17(25-2)11-18(9-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide?
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 16839657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).