3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H16BrN3OS — CID 76858951

IUPAC3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCc1nnc(NC(=O)C=Cc2ccccc2Br)s1
InChIInChI=1S/C15H16BrN3OS/c1-2-3-8-14-18-19-15(21-14)17-13(20)10-9-11-6-4-5-7-12(11)16/h4-7,9-10H,2-3,8H2,1H3,(H,17,19,20)
InChIKeyRJJNNNORJUHSIA-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.30
Rot. Bonds6

About 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 76858951) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID76858951
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCc1nnc(NC(=O)C=Cc2ccccc2Br)s1
InChIInChI=1S/C15H16BrN3OS/c1-2-3-8-14-18-19-15(21-14)17-13(20)10-9-11-6-4-5-7-12(11)16/h4-7,9-10H,2-3,8H2,1H3,(H,17,19,20)
InChIKeyRJJNNNORJUHSIA-UHFFFAOYSA-N
XLogP4.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 26197120
(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide
CID 6435707
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78792560
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
(E)-3-(2,3-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 8017432
N-(5-butyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 19224251
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19185287

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 76858951) is 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCCc1nnc(NC(=O)C=Cc2ccccc2Br)s1.
What is the InChIKey of 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is RJJNNNORJUHSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-2-3-8-14-18-19-15(21-14)17-13(20)10-9-11-6-4-5-7-12(11)16/h4-7,9-10H,2-3,8H2,1H3,(H,17,19,20).
What are the key properties of 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 366.28 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 76858951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).