N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide

C15H18ClN3O2S — CID 4068894

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3O2S/c1-4-15(2,3)13(20)17-14-19-18-12(22-14)9-21-11-7-5-10(16)6-8-11/h5-8H,4,9H2,1-3H3,(H,17,19,20)
InChIKeyXAVWYCMXIVRCIR-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.15
Rot. Bonds6

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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide (PubChem CID 4068894) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
PubChem CID4068894
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN3O2S/c1-4-15(2,3)13(20)17-14-19-18-12(22-14)9-21-11-7-5-10(16)6-8-11/h5-8H,4,9H2,1-3H3,(H,17,19,20)
InChIKeyXAVWYCMXIVRCIR-UHFFFAOYSA-N
XLogP4.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3910119
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-propylsulfonylbenzamide
CID 17224954
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3968281
3-(4-chlorophenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 108802955
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(propanoylamino)benzamide
CID 17309740
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 2204791
2-(benzenesulfonyl)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3605298
2-(4-chlorophenoxy)-2-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17321003
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3457731

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide (CID 4068894) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide?
The InChIKey is XAVWYCMXIVRCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-4-15(2,3)13(20)17-14-19-18-12(22-14)9-21-11-7-5-10(16)6-8-11/h5-8H,4,9H2,1-3H3,(H,17,19,20).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide has a molecular weight of 339.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 4068894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).