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

C13H16N4O2S — CID 82176862

IUPACN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1
InChIInChI=1S/C13H16N4O2S/c1-8-3-4-9(7-10(8)14)12-16-17-13(20-12)15-11(18)5-6-19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,17,18)
InChIKeyXASPCGVWIXGPAS-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.07
Rot. Bonds5

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

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide (PubChem CID 82176862) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
PubChem CID82176862
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1
InChIInChI=1S/C13H16N4O2S/c1-8-3-4-9(7-10(8)14)12-16-17-13(20-12)15-11(18)5-6-19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,17,18)
InChIKeyXASPCGVWIXGPAS-UHFFFAOYSA-N
XLogP2.07
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide?
The IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide (CID 82176862) is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide?
The canonical SMILES for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide is COCCC(=O)Nc1nnc(-c2ccc(C)c(N)c2)s1.
What is the InChIKey of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide?
The InChIKey is XASPCGVWIXGPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-3-4-9(7-10(8)14)12-16-17-13(20-12)15-11(18)5-6-19-2/h3-4,7H,5-6,14H2,1-2H3,(H,15,17,18).
What are the key properties of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide?
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide has a molecular weight of 292.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 82176862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).