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

C11H16F2N4O2S2 — CID 51093453

IUPACN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C11H16F2N4O2S2/c1-3-7(18)14-6(4-5-20-2)9(19)15-11-17-16-10(21-11)8(12)13/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17,19)
InChIKeyFOQJQRKKSUGXQL-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.06
Rot. Bonds8

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

N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 51093453) has the molecular formula C11H16F2N4O2S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID51093453
Molecular FormulaC11H16F2N4O2S2
Molecular Weight338.41 g/mol
Exact Mass338.07
IUPAC NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C11H16F2N4O2S2/c1-3-7(18)14-6(4-5-20-2)9(19)15-11-17-16-10(21-11)8(12)13/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17,19)
InChIKeyFOQJQRKKSUGXQL-UHFFFAOYSA-N
XLogP2.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 51093453) is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)NC(CCSC)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is FOQJQRKKSUGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2S2/c1-3-7(18)14-6(4-5-20-2)9(19)15-11-17-16-10(21-11)8(12)13/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17,19).
What are the key properties of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 338.41 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 51093453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).