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

C11H16F2N4O2S2 — CID 94817188

IUPAC(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](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)/t6-/m1/s1
InChIKeyFOQJQRKKSUGXQL-ZCFIWIBFSA-N
MW338.41 g/mol
LogP2.06
Rot. Bonds8

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

(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 94817188) has the molecular formula C11H16F2N4O2S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID94817188
Molecular FormulaC11H16F2N4O2S2
Molecular Weight338.41 g/mol
Exact Mass338.07
IUPAC Name(2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](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)/t6-/m1/s1
InChIKeyFOQJQRKKSUGXQL-ZCFIWIBFSA-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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Related Compounds

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94191032
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806027
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 94806028
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide
CID 55636626
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523426
4-tert-butyl-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24647343
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
CID 119745205
methyl 2-[2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]acetate
CID 126807007
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91290153

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 94817188) is (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)N[C@H](CCSC)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is FOQJQRKKSUGXQL-ZCFIWIBFSA-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)/t6-/m1/s1.
What are the key properties of (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
(2R)-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 (2R)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 94817188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).