N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide

C14H17N3O3S2 — CID 742486

IUPACN-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-9-4-5-12(8-10(9)2)22(19,20)7-6-13-16-17-14(21-13)15-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,17,18)
InChIKeyVKXIHQFNUNGAJM-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.13
Rot. Bonds5

About N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 742486) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID742486
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-9-4-5-12(8-10(9)2)22(19,20)7-6-13-16-17-14(21-13)15-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,17,18)
InChIKeyVKXIHQFNUNGAJM-UHFFFAOYSA-N
XLogP2.13
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 1091332
2-[(2-tert-butyl-5-methylphenyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2059969
2-(benzenesulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2990341
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-2-(toluene-4-sulfonyl)-acetamide
CID 3163429
3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3163457
3-(benzenesulfonyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3163459
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-phenylmethanesulfonyl-propionamide
CID 6488988
3-Benzenesulfonyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 6493261
N-(5-Cyclohexyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 647806
N-(5-Methoxymethyl-[1,3,4]thiadiazol-2-yl)-2-p-tolylsulfanyl-acetamide
CID 649650
5-[2-(3,4-Dimethyl-benzenesulfonyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 742485
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 1094109

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 742486) is N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VKXIHQFNUNGAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-9-4-5-12(8-10(9)2)22(19,20)7-6-13-16-17-14(21-13)15-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,15,17,18).
What are the key properties of N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 339.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 742486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).