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

C19H25N3O3S — CID 52706867

IUPAC(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC
InChIInChI=1S/C19H25N3O3S/c1-6-11-25-14-9-7-13(12-15(14)24-5)8-10-16(23)20-18-22-21-17(26-18)19(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,20,22,23)/b10-8+
InChIKeyPWNLNCISOCJCQA-CSKARUKUSA-N
MW375.49 g/mol
LogP4.28
Rot. Bonds7

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

(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 52706867) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID52706867
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC
InChIInChI=1S/C19H25N3O3S/c1-6-11-25-14-9-7-13(12-15(14)24-5)8-10-16(23)20-18-22-21-17(26-18)19(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,20,22,23)/b10-8+
InChIKeyPWNLNCISOCJCQA-CSKARUKUSA-N
XLogP4.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19195333
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26197747
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19226879
3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 103598210
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19228686
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5199051
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51308733
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51222176

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (CID 52706867) is (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC.
What is the InChIKey of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is PWNLNCISOCJCQA-CSKARUKUSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-6-11-25-14-9-7-13(12-15(14)24-5)8-10-16(23)20-18-22-21-17(26-18)19(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,20,22,23)/b10-8+.
What are the key properties of (E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 375.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52706867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).