(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide

C25H23N5O2S — CID 170916389

IUPAC(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)s1
InChIInChI=1S/C25H23N5O2S/c1-3-23-28-29-25(33-23)27-24(31)18(15-26)14-19-16-30(22-7-5-4-6-21(19)22)12-13-32-20-10-8-17(2)9-11-20/h4-11,14,16H,3,12-13H2,1-2H3,(H,27,29,31)/b18-14-
InChIKeyYIQIZXKCTINPMR-JXAWBTAJSA-N
MW457.56 g/mol
LogP4.99
Rot. Bonds8

About (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide

(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 170916389) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
PubChem CID170916389
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)s1
InChIInChI=1S/C25H23N5O2S/c1-3-23-28-29-25(33-23)27-24(31)18(15-26)14-19-16-30(22-7-5-4-6-21(19)22)12-13-32-20-10-8-17(2)9-11-20/h4-11,14,16H,3,12-13H2,1-2H3,(H,27,29,31)/b18-14-
InChIKeyYIQIZXKCTINPMR-JXAWBTAJSA-N
XLogP4.99
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
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

2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332021
(Z)-2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 827847
(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911169
2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 171333704
(Z)-2-cyano-3-[1-[3-(3,5-dimethylphenoxy)propyl]indol-3-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912870
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
2-cyano-N-methyl-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 827856
(Z)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170912779
(Z)-2-cyano-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170913049
(Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917939
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 170916389) is (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)s1.
What is the InChIKey of (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
The InChIKey is YIQIZXKCTINPMR-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-23-28-29-25(33-23)27-24(31)18(15-26)14-19-16-30(22-7-5-4-6-21(19)22)12-13-32-20-10-8-17(2)9-11-20/h4-11,14,16H,3,12-13H2,1-2H3,(H,27,29,31)/b18-14-.
What are the key properties of (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide?
(Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 457.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 170916389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).