(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C17H21N3O2S2 — CID 19212324

IUPAC(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nnc(SCC)s2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-5-12-22-14-9-6-13(7-10-14)8-11-15(21)18-16-19-20-17(24-16)23-4-2/h6-11H,3-5,12H2,1-2H3,(H,18,19,21)/b11-8+
InChIKeyZZAJOAHPELAQCE-DHZHZOJOSA-N
MW363.51 g/mol
LogP4.48
Rot. Bonds9

About (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 19212324) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID19212324
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nnc(SCC)s2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-5-12-22-14-9-6-13(7-10-14)8-11-15(21)18-16-19-20-17(24-16)23-4-2/h6-11H,3-5,12H2,1-2H3,(H,18,19,21)/b11-8+
InChIKeyZZAJOAHPELAQCE-DHZHZOJOSA-N
XLogP4.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
(E)-3-(3,5-dimethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16619923
(E)-3-(4-chlorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19211888
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 19228860
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3312224
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 903368
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19228686
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3889947
(E)-3-(4-butoxyphenyl)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 19227353

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 19212324) is (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nnc(SCC)s2)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is ZZAJOAHPELAQCE-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-3-5-12-22-14-9-6-13(7-10-14)8-11-15(21)18-16-19-20-17(24-16)23-4-2/h6-11H,3-5,12H2,1-2H3,(H,18,19,21)/b11-8+.
What are the key properties of (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 363.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).