2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H19FN4O3S3 — CID 133167606

IUPAC2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19FN4O3S3/c1-4-9-24-15-19-18-14(25-15)17-13(21)10(2)20(26(3,22)23)12-7-5-11(16)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,17,18,21)
InChIKeyKCBXTDZJPGIWRS-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.97
Rot. Bonds8

About 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 133167606) has the molecular formula C15H19FN4O3S3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID133167606
Molecular FormulaC15H19FN4O3S3
Molecular Weight418.54 g/mol
Exact Mass418.06
IUPAC Name2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19FN4O3S3/c1-4-9-24-15-19-18-14(25-15)17-13(21)10(2)20(26(3,22)23)12-7-5-11(16)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,17,18,21)
InChIKeyKCBXTDZJPGIWRS-UHFFFAOYSA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100674278
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 100545757
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100561196
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 133167606) is 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCCSc1nnc(NC(=O)C(C)N(c2ccc(F)cc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is KCBXTDZJPGIWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3S3/c1-4-9-24-15-19-18-14(25-15)17-13(21)10(2)20(26(3,22)23)12-7-5-11(16)6-8-12/h5-8,10H,4,9H2,1-3H3,(H,17,18,21).
What are the key properties of 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 133167606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).