3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C16H14BrN5O2S — CID 171333678

IUPAC3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(O)c(Br)c1)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C16H14BrN5O2S/c17-12-8-10(3-4-13(12)23)7-11(9-18)14(24)19-15-20-21-16(25-15)22-5-1-2-6-22/h3-4,7-8,23H,1-2,5-6H2,(H,19,20,24)
InChIKeyPTRSEQANNDCBCB-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.15
Rot. Bonds4

About 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171333678) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171333678
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc(O)c(Br)c1)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C16H14BrN5O2S/c17-12-8-10(3-4-13(12)23)7-11(9-18)14(24)19-15-20-21-16(25-15)22-5-1-2-6-22/h3-4,7-8,23H,1-2,5-6H2,(H,19,20,24)
InChIKeyPTRSEQANNDCBCB-UHFFFAOYSA-N
XLogP3.15
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
(Z)-2-cyano-3-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 170911310
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911070
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912340
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170911547
(Z)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911072
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910773

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171333678) is 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is N#CC(=Cc1ccc(O)c(Br)c1)C(=O)Nc1nnc(N2CCCC2)s1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is PTRSEQANNDCBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c17-12-8-10(3-4-13(12)23)7-11(9-18)14(24)19-15-20-21-16(25-15)22-5-1-2-6-22/h3-4,7-8,23H,1-2,5-6H2,(H,19,20,24).
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 420.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).