2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

C16H20BrN5O2S2 — CID 24520738

IUPAC2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Sc1nnc(Nc2cccc(Br)c2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24)
InChIKeyAUSYBZNVGYDZLS-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.15
Rot. Bonds5

About 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 24520738) has the molecular formula C16H20BrN5O2S2 and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
PubChem CID24520738
Molecular FormulaC16H20BrN5O2S2
Molecular Weight458.41 g/mol
Exact Mass457.02
IUPAC Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Sc1nnc(Nc2cccc(Br)c2)s1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24)
InChIKeyAUSYBZNVGYDZLS-UHFFFAOYSA-N
XLogP4.15
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17404724
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 18101301
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide (CID 24520738) is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is CC(Sc1nnc(Nc2cccc(Br)c2)s1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is AUSYBZNVGYDZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2S2/c1-9(12(23)19-13(24)20-16(2,3)4)25-15-22-21-14(26-15)18-11-7-5-6-10(17)8-11/h5-9H,1-4H3,(H,18,21)(H2,19,20,23,24).
What are the key properties of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide?
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 458.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 24520738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).