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

C18H23N3O4S — CID 1321408

IUPAC(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h7-10H,1-6H3,(H,19,21,22)/b8-7+
InChIKeyXUVZNPPCVXDJBP-BQYQJAHWSA-N
MW377.47 g/mol
LogP3.51
Rot. Bonds6

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

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 1321408) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID1321408
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h7-10H,1-6H3,(H,19,21,22)/b8-7+
InChIKeyXUVZNPPCVXDJBP-BQYQJAHWSA-N
XLogP3.51
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 1321408) is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is XUVZNPPCVXDJBP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h7-10H,1-6H3,(H,19,21,22)/b8-7+.
What are the key properties of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 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)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1321408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).