(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C18H17Cl2N5O2S — CID 170912340

IUPAC(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3cc(Cl)c(O)c(Cl)c3)s2)CC1
InChIInChI=1S/C18H17Cl2N5O2S/c1-10-2-4-25(5-3-10)18-24-23-17(28-18)22-16(27)12(9-21)6-11-7-13(19)15(26)14(20)8-11/h6-8,10,26H,2-5H2,1H3,(H,22,23,27)/b12-6-
InChIKeyPTULHQMWPNZBNK-SDQBBNPISA-N
MW438.34 g/mol
LogP4.33
Rot. Bonds4

About (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170912340) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID170912340
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC Name(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3cc(Cl)c(O)c(Cl)c3)s2)CC1
InChIInChI=1S/C18H17Cl2N5O2S/c1-10-2-4-25(5-3-10)18-24-23-17(28-18)22-16(27)12(9-21)6-11-7-13(19)15(26)14(20)8-11/h6-8,10,26H,2-5H2,1H3,(H,22,23,27)/b12-6-
InChIKeyPTULHQMWPNZBNK-SDQBBNPISA-N
XLogP4.33
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
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

3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912415
(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-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911705
(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
(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
(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 146215771
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(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-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170912340) is (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CC1CCN(c2nnc(NC(=O)/C(C#N)=C\c3cc(Cl)c(O)c(Cl)c3)s2)CC1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is PTULHQMWPNZBNK-SDQBBNPISA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c1-10-2-4-25(5-3-10)18-24-23-17(28-18)22-16(27)12(9-21)6-11-7-13(19)15(26)14(20)8-11/h6-8,10,26H,2-5H2,1H3,(H,22,23,27)/b12-6-.
What are the key properties of (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 438.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170912340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).