N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide

C8H12F2N4OS — CID 119745205

IUPACN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C8H12F2N4OS/c1-11-4-2-3-5(15)12-8-14-13-7(16-8)6(9)10/h6,11H,2-4H2,1H3,(H,12,14,15)
InChIKeyLSPPGFGALKMTGL-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.41
Rot. Bonds6

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

N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide (PubChem CID 119745205) has the molecular formula C8H12F2N4OS and a molecular weight of 250.27 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
PubChem CID119745205
Molecular FormulaC8H12F2N4OS
Molecular Weight250.27 g/mol
Exact Mass250.07
IUPAC NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C8H12F2N4OS/c1-11-4-2-3-5(15)12-8-14-13-7(16-8)6(9)10/h6,11H,2-4H2,1H3,(H,12,14,15)
InChIKeyLSPPGFGALKMTGL-UHFFFAOYSA-N
XLogP1.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide?
The IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide (CID 119745205) is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide?
The canonical SMILES for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide?
The InChIKey is LSPPGFGALKMTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4OS/c1-11-4-2-3-5(15)12-8-14-13-7(16-8)6(9)10/h6,11H,2-4H2,1H3,(H,12,14,15).
What are the key properties of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide?
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide has a molecular weight of 250.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide is sourced from PubChem (CID 119745205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).