(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C20H18N4O3S2 — CID 170918690

IUPAC(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(SC2CCCCC2)o1)C(=O)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C20H18N4O3S2/c21-12-13(11-14-8-9-17(27-14)28-15-5-2-1-3-6-15)18(25)22-20-24-23-19(29-20)16-7-4-10-26-16/h4,7-11,15H,1-3,5-6H2,(H,22,24,25)/b13-11-
InChIKeyMFEGHIZPTCILDZ-QBFSEMIESA-N
MW426.52 g/mol
LogP5.36
Rot. Bonds6

About (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170918690) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID170918690
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(SC2CCCCC2)o1)C(=O)Nc1nnc(-c2ccco2)s1
InChIInChI=1S/C20H18N4O3S2/c21-12-13(11-14-8-9-17(27-14)28-15-5-2-1-3-6-15)18(25)22-20-24-23-19(29-20)16-7-4-10-26-16/h4,7-11,15H,1-3,5-6H2,(H,22,24,25)/b13-11-
InChIKeyMFEGHIZPTCILDZ-QBFSEMIESA-N
XLogP5.36
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-cyclohexylsulfanylfuran-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170918698
(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170918465
3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 170918557
2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 171333502
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
3-[4-[2-(4-acetamidophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333239
(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
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(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-3-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
(Z)-3-[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]-2-cyano-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170915210
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170918690) is (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is N#C/C(=C/c1ccc(SC2CCCCC2)o1)C(=O)Nc1nnc(-c2ccco2)s1.
What is the InChIKey of (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is MFEGHIZPTCILDZ-QBFSEMIESA-N. The full InChI is InChI=1S/C20H18N4O3S2/c21-12-13(11-14-8-9-17(27-14)28-15-5-2-1-3-6-15)18(25)22-20-24-23-19(29-20)16-7-4-10-26-16/h4,7-11,15H,1-3,5-6H2,(H,22,24,25)/b13-11-.
What are the key properties of (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 426.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-cyclohexylsulfanylfuran-2-yl)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170918690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).