N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide

C16H19N3O2S — CID 2791702

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2nnc(CC)s2)cc1
InChIInChI=1S/C16H19N3O2S/c1-3-11-21-13-8-5-12(6-9-13)7-10-14(20)17-16-19-18-15(4-2)22-16/h5-10H,3-4,11H2,1-2H3,(H,17,19,20)
InChIKeyIACAOIRRRPTWTQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.54
Rot. Bonds7

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 2791702) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID2791702
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2nnc(CC)s2)cc1
InChIInChI=1S/C16H19N3O2S/c1-3-11-21-13-8-5-12(6-9-13)7-10-14(20)17-16-19-18-15(4-2)22-16/h5-10H,3-4,11H2,1-2H3,(H,17,19,20)
InChIKeyIACAOIRRRPTWTQ-UHFFFAOYSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212324
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35505774
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 54787180
(E)-3-(4-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19164261

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide (CID 2791702) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(C=CC(=O)Nc2nnc(CC)s2)cc1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is IACAOIRRRPTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-11-21-13-8-5-12(6-9-13)7-10-14(20)17-16-19-18-15(4-2)22-16/h5-10H,3-4,11H2,1-2H3,(H,17,19,20).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 317.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2791702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).