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

C14H16ClN3O2S — CID 945206

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)12(19)16-13-18-17-11(21-13)8-20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,18,19)
InChIKeyGCTSNNGKSFWQPQ-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.76
Rot. Bonds4

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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 945206) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID945206
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H16ClN3O2S/c1-14(2,3)12(19)16-13-18-17-11(21-13)8-20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,18,19)
InChIKeyGCTSNNGKSFWQPQ-UHFFFAOYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 945206) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(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-dimethylpropanamide?
The InChIKey is GCTSNNGKSFWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(2,3)12(19)16-13-18-17-11(21-13)8-20-10-6-4-9(15)5-7-10/h4-7H,8H2,1-3H3,(H,16,18,19).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 325.82 g/mol, XLogP of 3.76, 4 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-dimethylpropanamide is sourced from PubChem (CID 945206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).