(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide

C13H15FN4OS2 — CID 8836076

IUPAC(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C
InChIInChI=1S/C13H15FN4OS2/c1-8(11(19)18(2)3)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyYSRXFLYQTMTMHO-QMMMGPOBSA-N
MW326.42 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide

(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide (PubChem CID 8836076) has the molecular formula C13H15FN4OS2 and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
PubChem CID8836076
Molecular FormulaC13H15FN4OS2
Molecular Weight326.42 g/mol
Exact Mass326.07
IUPAC Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C
InChIInChI=1S/C13H15FN4OS2/c1-8(11(19)18(2)3)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyYSRXFLYQTMTMHO-QMMMGPOBSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 8972220
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972491
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972507
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8972497
(2R)-N-(2,4-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972288
(2R)-N-(2-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972523
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide (CID 8836076) is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide is C[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide?
The InChIKey is YSRXFLYQTMTMHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15FN4OS2/c1-8(11(19)18(2)3)20-13-17-16-12(21-13)15-10-6-4-5-9(14)7-10/h4-8H,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide?
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide has a molecular weight of 326.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 8836076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).