N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide

C14H15N3OS — CID 6290772

IUPACN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C14H15N3OS/c1-2-6-12(18)15-14-17-16-13(19-14)10-9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3,(H,15,17,18)/b10-9+
InChIKeyRXPYQPATQFMATC-MDZDMXLPSA-N
MW273.36 g/mol
LogP3.45
Rot. Bonds5

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

N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 6290772) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID6290772
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC NameN-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIInChI=1S/C14H15N3OS/c1-2-6-12(18)15-14-17-16-13(19-14)10-9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3,(H,15,17,18)/b10-9+
InChIKeyRXPYQPATQFMATC-MDZDMXLPSA-N
XLogP3.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 6290772) is N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(/C=C/c2ccccc2)s1.
What is the InChIKey of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RXPYQPATQFMATC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-6-12(18)15-14-17-16-13(19-14)10-9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3,(H,15,17,18)/b10-9+.
What are the key properties of N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 273.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 6290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).