N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H23N3OS2 — CID 951335

IUPACN-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C17H23N3OS2/c1-10-7-13(17(4,5)6)8-11(2)14(10)9-22-16-20-19-15(23-16)18-12(3)21/h7-8H,9H2,1-6H3,(H,18,19,21)
InChIKeyVOKMGBFTXWFEQZ-UHFFFAOYSA-N
MW349.53 g/mol
LogP4.70
Rot. Bonds4

About N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 951335) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID951335
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC NameN-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1
InChIInChI=1S/C17H23N3OS2/c1-10-7-13(17(4,5)6)8-11(2)14(10)9-22-16-20-19-15(23-16)18-12(3)21/h7-8H,9H2,1-6H3,(H,18,19,21)
InChIKeyVOKMGBFTXWFEQZ-UHFFFAOYSA-N
XLogP4.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 4305235
N-[5-(4-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2,2-dimethyl-propionamide
CID 938773
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3771982
N-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3505473
N-(5-((4-methylbenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 4587940
N-{5-[(3-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 2191928
2-benzylsulfanyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2218667
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)propionamide
CID 3342540
N-(5-((3-(trifluoromethyl)benzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 3301541
Cambridge id 6946749
CID 801108
N-{5-[(3-acetyl-2,4,6-trimethylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 806188

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 951335) is N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2c(C)cc(C(C)(C)C)cc2C)s1.
What is the InChIKey of N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VOKMGBFTXWFEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-10-7-13(17(4,5)6)8-11(2)14(10)9-22-16-20-19-15(23-16)18-12(3)21/h7-8H,9H2,1-6H3,(H,18,19,21).
What are the key properties of N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 349.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 951335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).