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

C20H27N3O3S — CID 19195333

IUPAC(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-5-12-26-16-10-8-14(13-17(16)25-4)9-11-18(24)21-20-23-22-19(27-20)15(6-2)7-3/h8-11,13,15H,5-7,12H2,1-4H3,(H,21,23,24)/b11-9+
InChIKeyKRZCFJAZMJXHMR-PKNBQFBNSA-N
MW389.52 g/mol
LogP4.89
Rot. Bonds10

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

(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 19195333) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID19195333
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-5-12-26-16-10-8-14(13-17(16)25-4)9-11-18(24)21-20-23-22-19(27-20)15(6-2)7-3/h8-11,13,15H,5-7,12H2,1-4H3,(H,21,23,24)/b11-9+
InChIKeyKRZCFJAZMJXHMR-PKNBQFBNSA-N
XLogP4.89
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.89
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)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19197438
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16559583
(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-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19228686
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19226879
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 19195333) is (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2nnc(C(CC)CC)s2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is KRZCFJAZMJXHMR-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-12-26-16-10-8-14(13-17(16)25-4)9-11-18(24)21-20-23-22-19(27-20)15(6-2)7-3/h8-11,13,15H,5-7,12H2,1-4H3,(H,21,23,24)/b11-9+.
What are the key properties of (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 389.52 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19195333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).