2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

C19H17BrN4O2S — CID 4635560

IUPAC2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-11-7-9-13(10-8-11)18-23-24-19(27-18)22-16(25)12(2)21-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,26)(H,22,24,25)
InChIKeyPPLHCGXGVVOZJR-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.03
Rot. Bonds5

About 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 4635560) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID4635560
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-11-7-9-13(10-8-11)18-23-24-19(27-18)22-16(25)12(2)21-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,26)(H,22,24,25)
InChIKeyPPLHCGXGVVOZJR-UHFFFAOYSA-N
XLogP4.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
2-bromo-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3399915
2-fluoro-N-[(2R)-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 7494981
2-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4052951
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
2-(dimethylcarbamoylamino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4054312
2-bromo-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191838
3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 7218269
2-[(2-methoxyacetyl)amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 5165495
3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 7495254
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
2-[[2-(4-fluorophenyl)acetyl]amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42770054

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 4635560) is 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is Cc1ccc(-c2nnc(NC(=O)C(C)NC(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is PPLHCGXGVVOZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-11-7-9-13(10-8-11)18-23-24-19(27-18)22-16(25)12(2)21-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,26)(H,22,24,25).
What are the key properties of 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 445.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4635560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).