3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C18H23N3O3S — CID 1178462

IUPAC3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nnc(C(C)C)s2)cc1OCC
InChIInChI=1S/C18H23N3O3S/c1-5-23-14-9-7-13(11-15(14)24-6-2)8-10-16(22)19-18-21-20-17(25-18)12(3)4/h7-12H,5-6H2,1-4H3,(H,19,21,22)
InChIKeyPTOLBGURXXETCU-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.11
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 1178462) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID1178462
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2nnc(C(C)C)s2)cc1OCC
InChIInChI=1S/C18H23N3O3S/c1-5-23-14-9-7-13(11-15(14)24-6-2)8-10-16(22)19-18-21-20-17(25-18)12(3)4/h7-12H,5-6H2,1-4H3,(H,19,21,22)
InChIKeyPTOLBGURXXETCU-UHFFFAOYSA-N
XLogP4.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.11
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-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32624497
ethyl 2-[[5-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29438376
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8778842
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19236843
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 1178462) is 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2nnc(C(C)C)s2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is PTOLBGURXXETCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-23-14-9-7-13(11-15(14)24-6-2)8-10-16(22)19-18-21-20-17(25-18)12(3)4/h7-12H,5-6H2,1-4H3,(H,19,21,22).
What are the key properties of 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 361.47 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1178462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).