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

C15H19N3O2S — CID 3404424

IUPACN-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(COc2cc(C)cc(C)c2)s1
InChIInChI=1S/C15H19N3O2S/c1-4-5-13(19)16-15-18-17-14(21-15)9-20-12-7-10(2)6-11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,16,18,19)
InChIKeyXLLDWDSIMDMIHC-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.47
Rot. Bonds6

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

N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3404424) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3404424
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(COc2cc(C)cc(C)c2)s1
InChIInChI=1S/C15H19N3O2S/c1-4-5-13(19)16-15-18-17-14(21-15)9-20-12-7-10(2)6-11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,16,18,19)
InChIKeyXLLDWDSIMDMIHC-UHFFFAOYSA-N
XLogP3.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3152064
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
N-[5-[2-[2-[5-(butanoylamino)-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3101008
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 21166061
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
2-(3,5-dimethylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 3936393
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 21166144
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 3404424) is N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(COc2cc(C)cc(C)c2)s1.
What is the InChIKey of N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is XLLDWDSIMDMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-5-13(19)16-15-18-17-14(21-15)9-20-12-7-10(2)6-11(3)8-12/h6-8H,4-5,9H2,1-3H3,(H,16,18,19).
What are the key properties of N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 305.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3404424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).