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

C18H23N3O3S — CID 2969216

IUPAC4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c1C
InChIInChI=1S/C18H23N3O3S/c1-12-6-3-7-14(13(12)2)23-11-5-9-16(22)19-18-21-20-17(25-18)15-8-4-10-24-15/h3,6-7,15H,4-5,8-11H2,1-2H3,(H,19,21,22)
InChIKeyQCJAWENNCVSZAD-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.80
Rot. Bonds7

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

4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2969216) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2969216
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c1C
InChIInChI=1S/C18H23N3O3S/c1-12-6-3-7-14(13(12)2)23-11-5-9-16(22)19-18-21-20-17(25-18)15-8-4-10-24-15/h3,6-7,15H,4-5,8-11H2,1-2H3,(H,19,21,22)
InChIKeyQCJAWENNCVSZAD-UHFFFAOYSA-N
XLogP3.80
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-2-o-tolyloxy-acetamide
CID 929487
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2078271
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 3876898
4-(4-Methoxy-phenoxy)-N-[5-(tetrahydro-furan-2-yl)-[1,3,4]thiadiazol-2-yl]-butyramide
CID 645252
4-(2-methoxyphenoxy)-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2956985
3-Methoxy-N-[5-(tetrahydro-furan-2-yl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 2960099
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]tetrahydrofuran-2-carboxamide
CID 3155136
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 3913948
4-(4-tert-butylphenoxy)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3977966
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 6460930
2-(2-ethoxyphenyl)-N-[5-[4-[5-[[2-(2-ethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89596881
3-(2-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 2091132

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2969216) is 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is Cc1cccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is QCJAWENNCVSZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-6-3-7-14(13(12)2)23-11-5-9-16(22)19-18-21-20-17(25-18)15-8-4-10-24-15/h3,6-7,15H,4-5,8-11H2,1-2H3,(H,19,21,22).
What are the key properties of 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 361.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2969216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).