3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide

C22H22BrN3O2S — CID 24598681

IUPAC3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc(C)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-14-3-7-17(8-4-14)20(25-15(2)27)12-21(28)26-22-24-13-19(29-22)11-16-5-9-18(23)10-6-16/h3-10,13,20H,11-12H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyCKIWVDFZGMPOOG-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.01
Rot. Bonds7

About 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide

3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide (PubChem CID 24598681) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
PubChem CID24598681
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
SMILESCC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc(C)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-14-3-7-17(8-4-14)20(25-15(2)27)12-21(28)26-22-24-13-19(29-22)11-16-5-9-18(23)10-6-16/h3-10,13,20H,11-12H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyCKIWVDFZGMPOOG-UHFFFAOYSA-N
XLogP5.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide?
The IUPAC name of 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide (CID 24598681) is 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide is CC(=O)NC(CC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccc(C)cc1.
What is the InChIKey of 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide?
The InChIKey is CKIWVDFZGMPOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-14-3-7-17(8-4-14)20(25-15(2)27)12-21(28)26-22-24-13-19(29-22)11-16-5-9-18(23)10-6-16/h3-10,13,20H,11-12H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide?
3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 472.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 24598681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).