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

C12H13N3O2S2 — CID 10685303

IUPACN-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyKPGQUFJAGZUJQV-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.80
Rot. Bonds5

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

N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 10685303) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID10685303
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC NameN-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(CSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,16)
InChIKeyKPGQUFJAGZUJQV-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 10685303) is N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(CSc2nnc(NC(C)=O)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KPGQUFJAGZUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8(16)13-11-14-15-12(19-11)18-7-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,16).
What are the key properties of N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 295.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 10685303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).