2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C12H13N3OS — CID 1080958

IUPAC2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H13N3OS/c1-8(2)10(16)13-12-15-14-11(17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,15,16)
InChIKeyPXCLNKBNRLHPQH-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 1080958) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID1080958
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C12H13N3OS/c1-8(2)10(16)13-12-15-14-11(17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,15,16)
InChIKeyPXCLNKBNRLHPQH-UHFFFAOYSA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 1080958) is 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PXCLNKBNRLHPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(2)10(16)13-12-15-14-11(17-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,15,16).
What are the key properties of 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 247.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 1080958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).