2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C25H26N4O4S — CID 171331465

IUPAC2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(OCCOc2cccc(C=C(C#N)C(=O)Nc3nnc(CC(C)C)s3)c2)cc1
InChIInChI=1S/C25H26N4O4S/c1-17(2)13-23-28-29-25(34-23)27-24(30)19(16-26)14-18-5-4-6-22(15-18)33-12-11-32-21-9-7-20(31-3)8-10-21/h4-10,14-15,17H,11-13H2,1-3H3,(H,27,29,30)
InChIKeyRSDROIVYBLEFDD-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.75
Rot. Bonds11

About 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171331465) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID171331465
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(OCCOc2cccc(C=C(C#N)C(=O)Nc3nnc(CC(C)C)s3)c2)cc1
InChIInChI=1S/C25H26N4O4S/c1-17(2)13-23-28-29-25(34-23)27-24(30)19(16-26)14-18-5-4-6-22(15-18)33-12-11-32-21-9-7-20(31-3)8-10-21/h4-10,14-15,17H,11-13H2,1-3H3,(H,27,29,30)
InChIKeyRSDROIVYBLEFDD-UHFFFAOYSA-N
XLogP4.75
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 170910593
(Z)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912109
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910227
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170911416
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912359
(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910786
3-[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331530
(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912192
(Z)-2-cyano-3-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910198

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171331465) is 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(OCCOc2cccc(C=C(C#N)C(=O)Nc3nnc(CC(C)C)s3)c2)cc1.
What is the InChIKey of 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is RSDROIVYBLEFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17(2)13-23-28-29-25(34-23)27-24(30)19(16-26)14-18-5-4-6-22(15-18)33-12-11-32-21-9-7-20(31-3)8-10-21/h4-10,14-15,17H,11-13H2,1-3H3,(H,27,29,30).
What are the key properties of 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 478.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171331465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).