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

C19H17BrN4O2S2 — CID 4985892

IUPAC2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O2S2/c1-11-7-9-13(10-8-11)21-16(25)12(2)27-19-24-23-18(28-19)22-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,25)(H,22,23,26)
InChIKeySQKVMJOZQBGUTQ-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.98
Rot. Bonds6

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

2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4985892) has the molecular formula C19H17BrN4O2S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4985892
Molecular FormulaC19H17BrN4O2S2
Molecular Weight477.41 g/mol
Exact Mass476.00
IUPAC Name2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C19H17BrN4O2S2/c1-11-7-9-13(10-8-11)21-16(25)12(2)27-19-24-23-18(28-19)22-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,25)(H,22,23,26)
InChIKeySQKVMJOZQBGUTQ-UHFFFAOYSA-N
XLogP4.98
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 23967481
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 40705234
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100636584
2-bromo-N-[5-[(3,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4985892) is 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is SQKVMJOZQBGUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S2/c1-11-7-9-13(10-8-11)21-16(25)12(2)27-19-24-23-18(28-19)22-17(26)14-5-3-4-6-15(14)20/h3-10,12H,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 477.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4985892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).