2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

C22H25N3OS2 — CID 18208125

IUPAC2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1
InChIInChI=1S/C22H25N3OS2/c1-16-5-4-6-18(11-16)12-20-13-23-22(28-20)24-21(26)15-25(2)14-17-7-9-19(27-3)10-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,23,24,26)
InChIKeyXAJZDEUZXDUECK-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.83
Rot. Bonds8

About 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 18208125) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID18208125
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1
InChIInChI=1S/C22H25N3OS2/c1-16-5-4-6-18(11-16)12-20-13-23-22(28-20)24-21(26)15-25(2)14-17-7-9-19(27-3)10-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,23,24,26)
InChIKeyXAJZDEUZXDUECK-UHFFFAOYSA-N
XLogP4.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[[methyl-[2-[[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]methyl]benzamide
CID 37215568
2-[methyl-[2-[[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30136834
N-cyclopropyl-2-[methyl-[2-[[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 86911641
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17404860
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
2-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4212019
2-(2,6-dichlorophenyl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 7535969
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 18827605
1-fluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 167862447
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 17408346
2,4-difluoro-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 7535959
3-(2-methoxyphenoxy)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034536

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 18208125) is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is CSc1ccc(CN(C)CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)cc1.
What is the InChIKey of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XAJZDEUZXDUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-16-5-4-6-18(11-16)12-20-13-23-22(28-20)24-21(26)15-25(2)14-17-7-9-19(27-3)10-8-17/h4-11,13H,12,14-15H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 411.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18208125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).