N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide

C21H18BrN3O3S — CID 26196562

IUPACN-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
SMILESCC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H18BrN3O3S/c1-13(26)19-18(14-5-3-2-4-6-14)25-21(29-19)24-17(27)11-12-23-20(28)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOGAUEUIXKSBWOP-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.53
Rot. Bonds7

About N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide

N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide (PubChem CID 26196562) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
PubChem CID26196562
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC NameN-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide
SMILESCC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H18BrN3O3S/c1-13(26)19-18(14-5-3-2-4-6-14)25-21(29-19)24-17(27)11-12-23-20(28)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyOGAUEUIXKSBWOP-UHFFFAOYSA-N
XLogP4.53
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 26196521
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromobenzamide
CID 7920269
4-bromo-N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 2468731
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-bromophenyl)acetamide
CID 26196726
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 7920283
4-bromo-N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 51151058
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
4-(4-bromophenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126204377
N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 18128642
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(difluoromethoxy)benzamide
CID 8918344
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272183

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide?
The IUPAC name of N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide (CID 26196562) is N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide is CC(=O)c1sc(NC(=O)CCNC(=O)c2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide?
The InChIKey is OGAUEUIXKSBWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-13(26)19-18(14-5-3-2-4-6-14)25-21(29-19)24-17(27)11-12-23-20(28)15-7-9-16(22)10-8-15/h2-10H,11-12H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide?
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide has a molecular weight of 472.36 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-bromobenzamide is sourced from PubChem (CID 26196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).