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

C15H19N3OS2 — CID 801108

IUPACN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H19N3OS2/c1-10(19)16-13-17-18-14(21-13)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17,19)
InChIKeyKYTZHZKQDHKRAE-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.09
Rot. Bonds4

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

N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 801108) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID801108
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C15H19N3OS2/c1-10(19)16-13-17-18-14(21-13)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17,19)
InChIKeyKYTZHZKQDHKRAE-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.09
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'}

Analyze N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
2-[(2-tert-butyl-5-methylphenyl)thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2059969
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-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 844289
N-(5-((4-(tert-butyl)-2,6-dimethylbenzyl)thio)-1,3,4-thiadiazol-2-yl)acetamide
CID 951335
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2267523
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropanecarboxamide
CID 2862715
2-(benzylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4687100

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 801108) is N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KYTZHZKQDHKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-10(19)16-13-17-18-14(21-13)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8H,9H2,1-4H3,(H,16,17,19).
What are the key properties of N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 4.09, 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-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).