(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

C20H15Cl2N5O2S — CID 170911072

IUPAC(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
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C20H15Cl2N5O2S/c21-15-5-3-12(10-16(15)22)17-6-4-14(29-17)9-13(11-23)18(28)24-19-25-26-20(30-19)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H,24,25,28)/b13-9-
InChIKeyQCTPDIITMSROIZ-LCYFTJDESA-N
MW460.35 g/mol
LogP5.25
Rot. Bonds5

About (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

(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 (PubChem CID 170911072) has the molecular formula C20H15Cl2N5O2S and a molecular weight of 460.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170911072
Molecular FormulaC20H15Cl2N5O2S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name(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
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1nnc(N2CCCC2)s1
InChIInChI=1S/C20H15Cl2N5O2S/c21-15-5-3-12(10-16(15)22)17-6-4-14(29-17)9-13(11-23)18(28)24-19-25-26-20(30-19)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H,24,25,28)/b13-9-
InChIKeyQCTPDIITMSROIZ-LCYFTJDESA-N
XLogP5.25
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.25
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'}

Analyze (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 with MolForge

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Related Compounds

(Z)-2-cyano-3-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
(Z)-2-cyano-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170912563
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 170918658
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333719
methyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918788
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1nnc(N2CCCC2)s1.
What is the InChIKey of (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?
The InChIKey is QCTPDIITMSROIZ-LCYFTJDESA-N. The full InChI is InChI=1S/C20H15Cl2N5O2S/c21-15-5-3-12(10-16(15)22)17-6-4-14(29-17)9-13(11-23)18(28)24-19-25-26-20(30-19)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8H2,(H,24,25,28)/b13-9-.
What are the key properties of (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?
(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 has a molecular weight of 460.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170911072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).