4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide

C14H18N4OS2 — CID 2080898

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(N)s1
InChIInChI=1S/C14H18N4OS2/c1-9-5-3-6-10(2)12(9)16-11(19)7-4-8-20-14-18-17-13(15)21-14/h3,5-6H,4,7-8H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyADLYWCPWBZULCN-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.25
Rot. Bonds6

About 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 2080898) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
PubChem CID2080898
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
SMILESCc1cccc(C)c1NC(=O)CCCSc1nnc(N)s1
InChIInChI=1S/C14H18N4OS2/c1-9-5-3-6-10(2)12(9)16-11(19)7-4-8-20-14-18-17-13(15)21-14/h3,5-6H,4,7-8H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyADLYWCPWBZULCN-UHFFFAOYSA-N
XLogP3.25
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide (CID 2080898) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide is Cc1cccc(C)c1NC(=O)CCCSc1nnc(N)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is ADLYWCPWBZULCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9-5-3-6-10(2)12(9)16-11(19)7-4-8-20-14-18-17-13(15)21-14/h3,5-6H,4,7-8H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 322.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 2080898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).