4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide

C17H21N3O4S — CID 645252

IUPAC4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIInChI=1S/C17H21N3O4S/c1-22-12-6-8-13(9-7-12)23-10-3-5-15(21)18-17-20-19-16(25-17)14-4-2-11-24-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,20,21)
InChIKeyITUXQRZZHVSWQY-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.20
Rot. Bonds8

About 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide

4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 645252) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID645252
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIInChI=1S/C17H21N3O4S/c1-22-12-6-8-13(9-7-12)23-10-3-5-15(21)18-17-20-19-16(25-17)14-4-2-11-24-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,20,21)
InChIKeyITUXQRZZHVSWQY-UHFFFAOYSA-N
XLogP3.20
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
CID 3148068
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594
{5-[2-(4-Methoxy-phenoxy)-acetylamino]-[1,3,4]thiadiazol-2-yl}-acetic acid ethyl ester
CID 1400074
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-phenoxypropanamide
CID 2932483
4-(2-methoxyphenoxy)-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2956985
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 2973785
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 810814
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 811250
2-(4-methoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2675083
4-(2,3-dimethylphenoxy)-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2969216
4-Phenoxy-N-[5-(tetrahydro-furan-2-yl)-[1,3,4]thiadiazol-2-yl]-butyramide
CID 653034
N-(5-Methoxymethyl-[1,3,4]thiadiazol-2-yl)-4-(2-methoxy-phenoxy)-butyramide
CID 653898

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (CID 645252) is 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is ITUXQRZZHVSWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-22-12-6-8-13(9-7-12)23-10-3-5-15(21)18-17-20-19-16(25-17)14-4-2-11-24-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,20,21).
What are the key properties of 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 363.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 645252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).