(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C25H25N5O3S — CID 170911080

IUPAC(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCCOc2ccccc2)cc1)C(=O)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C25H25N5O3S/c26-18-20(23(31)27-24-28-29-25(34-24)30-13-5-2-6-14-30)17-19-9-11-22(12-10-19)33-16-15-32-21-7-3-1-4-8-21/h1,3-4,7-12,17H,2,5-6,13-16H2,(H,27,28,31)/b20-17-
InChIKeyMEWNHJASYATIBI-JZJYNLBNSA-N
MW475.57 g/mol
LogP4.53
Rot. Bonds9

About (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170911080) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170911080
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCCOc2ccccc2)cc1)C(=O)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C25H25N5O3S/c26-18-20(23(31)27-24-28-29-25(34-24)30-13-5-2-6-14-30)17-19-9-11-22(12-10-19)33-16-15-32-21-7-3-1-4-8-21/h1,3-4,7-12,17H,2,5-6,13-16H2,(H,27,28,31)/b20-17-
InChIKeyMEWNHJASYATIBI-JZJYNLBNSA-N
XLogP4.53
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.53
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

(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-[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-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 170911396
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
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-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911237
(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-(5-methylfuran-2-yl)-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911856
3-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331452
[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-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917387
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910585

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170911080) is (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is N#C/C(=C/c1ccc(OCCOc2ccccc2)cc1)C(=O)Nc1nnc(N2CCCCC2)s1.
What is the InChIKey of (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is MEWNHJASYATIBI-JZJYNLBNSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-18-20(23(31)27-24-28-29-25(34-24)30-13-5-2-6-14-30)17-19-9-11-22(12-10-19)33-16-15-32-21-7-3-1-4-8-21/h1,3-4,7-12,17H,2,5-6,13-16H2,(H,27,28,31)/b20-17-.
What are the key properties of (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).