N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C29H29N3O4S2 — CID 73333486

IUPACN-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C29H29N3O4S2/c1-4-38(35,36)24-15-13-20(14-16-24)18-25(33)30-29-31-26(23-12-8-9-21(17-23)19-32(2)3)28(37-29)27(34)22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3,(H,30,31,33)
InChIKeyHMESUMWVSKICEE-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.08
Rot. Bonds10

About N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 73333486) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID73333486
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC NameN-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(C(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C29H29N3O4S2/c1-4-38(35,36)24-15-13-20(14-16-24)18-25(33)30-29-31-26(23-12-8-9-21(17-23)19-32(2)3)28(37-29)27(34)22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3,(H,30,31,33)
InChIKeyHMESUMWVSKICEE-UHFFFAOYSA-N
XLogP5.08
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 73333486) is N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(C(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is HMESUMWVSKICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-4-38(35,36)24-15-13-20(14-16-24)18-25(33)30-29-31-26(23-12-8-9-21(17-23)19-32(2)3)28(37-29)27(34)22-10-6-5-7-11-22/h5-17H,4,18-19H2,1-3H3,(H,30,31,33).
What are the key properties of N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 547.70 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzoyl-4-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 73333486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).