N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C22H23N3O2S2 — CID 1328784

IUPACN-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C22H23N3O2S2/c1-14-9-10-18(15(2)21(14)24-16(3)26)11-23-20(27)13-29-22-25-19(12-28-22)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyMMNZYSSLIPWUHG-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.79
Rot. Bonds7

About N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 1328784) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID1328784
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C
InChIInChI=1S/C22H23N3O2S2/c1-14-9-10-18(15(2)21(14)24-16(3)26)11-23-20(27)13-29-22-25-19(12-28-22)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyMMNZYSSLIPWUHG-UHFFFAOYSA-N
XLogP4.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 1328784) is N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C.
What is the InChIKey of N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is MMNZYSSLIPWUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-14-9-10-18(15(2)21(14)24-16(3)26)11-23-20(27)13-29-22-25-19(12-28-22)17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1328784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).