(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C17H18N4O3S — CID 146018263

IUPAC(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
InChIKeyQETDAIRBSSGKBC-YRNVUSSQSA-N
MW358.42 g/mol
LogP3.10
Rot. Bonds4

About (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 146018263) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID146018263
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O
InChIInChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
InChIKeyQETDAIRBSSGKBC-YRNVUSSQSA-N
XLogP3.10
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.10
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

N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl]octanamide
CID 136239329
N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl] nonanamide
CID 136244478
N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
CID 136246548
CK2 inhibitor 3
CID 146018264
(E)-3-(3,4-Dimethoxy-phenyl)-N-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-acrylamide
CID 729841
2-Cyano-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-3-[4-(4-fluoro-2-trifluoromethyl-benzyloxy)-3-methoxy-phenyl]-acrylamide
CID 11260667
2-Cyano-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-3-[4-(5-fluoro-2-trifluoromethyl-benzyloxy)-3-methoxy-phenyl]-acrylamide
CID 11432134
N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl]hexanamide
CID 136239330
(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1321408
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 44796191
2-Cyano-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-3-[3-methoxy-4-(2-trifluoromethoxy-benzyloxy)-phenyl]-acrylamide
CID 11352626

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 146018263) is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(C)(C)C)s2)ccc1O.
What is the InChIKey of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is QETDAIRBSSGKBC-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+.
What are the key properties of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 358.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 146018263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).