N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide

C20H15BrN4OS — CID 122187362

IUPACN-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C20H15BrN4OS/c1-13(21)19(26)22-16-9-5-8-15(11-16)17-12-25-20(23-17)27-18(24-25)10-14-6-3-2-4-7-14/h2-9,11-12H,1,10H2,(H,22,26)
InChIKeyAGSPGNQMUTXLKL-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.90
Rot. Bonds5

About N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide

N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide (PubChem CID 122187362) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide
PubChem CID122187362
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC NameN-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C20H15BrN4OS/c1-13(21)19(26)22-16-9-5-8-15(11-16)17-12-25-20(23-17)27-18(24-25)10-14-6-3-2-4-7-14/h2-9,11-12H,1,10H2,(H,22,26)
InChIKeyAGSPGNQMUTXLKL-UHFFFAOYSA-N
XLogP4.90
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(2-methoxyethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]acetamide
CID 67221934
3-phenyl-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)propanamide
CID 4799639
3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
CID 139878182
2-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)ethanamine;hydrochloride
CID 82020637
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9459968
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 41427141
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 2127052
2-ethyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644191
2-(4-bromophenoxy)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)acetamide
CID 3432149
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
CID 40506211
3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzonitrile
CID 107646385
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-3-methylbutanamide
CID 845423

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide?
The IUPAC name of N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide (CID 122187362) is N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide.
What is the SMILES notation for N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide?
The canonical SMILES for N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide is C=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4ccccc4)sc3n2)c1.
What is the InChIKey of N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide?
The InChIKey is AGSPGNQMUTXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c1-13(21)19(26)22-16-9-5-8-15(11-16)17-12-25-20(23-17)27-18(24-25)10-14-6-3-2-4-7-14/h2-9,11-12H,1,10H2,(H,22,26).
What are the key properties of N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide?
N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide has a molecular weight of 439.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-benzylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)phenyl]-2-bromoprop-2-enamide is sourced from PubChem (CID 122187362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).