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

C13H16N4OS — CID 82176912

IUPACN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2cc(N)ccc2C)s1
InChIInChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)10-7-9(14)6-5-8(10)2/h5-7H,3-4,14H2,1-2H3,(H,15,17,18)
InChIKeyVAQHOHCGAVEBBR-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.83
Rot. Bonds4

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

N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 82176912) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID82176912
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2cc(N)ccc2C)s1
InChIInChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)10-7-9(14)6-5-8(10)2/h5-7H,3-4,14H2,1-2H3,(H,15,17,18)
InChIKeyVAQHOHCGAVEBBR-UHFFFAOYSA-N
XLogP2.83
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 82176912) is N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(-c2cc(N)ccc2C)s1.
What is the InChIKey of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is VAQHOHCGAVEBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-4-11(18)15-13-17-16-12(19-13)10-7-9(14)6-5-8(10)2/h5-7H,3-4,14H2,1-2H3,(H,15,17,18).
What are the key properties of N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 276.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 82176912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).