(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H19FN4O3S3 — CID 100763363

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Sc1nnc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19FN4O3S3/c1-9(2)24-15-19-18-14(25-15)17-13(21)10(3)20(26(4,22)23)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H,17,18,21)/t10-/m0/s1
InChIKeyYRLCJHVMICVPIZ-JTQLQIEISA-N
MW418.54 g/mol
LogP2.97
Rot. Bonds7

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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100763363) has the molecular formula C15H19FN4O3S3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100763363
Molecular FormulaC15H19FN4O3S3
Molecular Weight418.54 g/mol
Exact Mass418.06
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Sc1nnc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19FN4O3S3/c1-9(2)24-15-19-18-14(25-15)17-13(21)10(3)20(26(4,22)23)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H,17,18,21)/t10-/m0/s1
InChIKeyYRLCJHVMICVPIZ-JTQLQIEISA-N
XLogP2.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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

2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210018
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100739357
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
(2R)-2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125060426
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100763363) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YRLCJHVMICVPIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4O3S3/c1-9(2)24-15-19-18-14(25-15)17-13(21)10(3)20(26(4,22)23)12-7-5-11(16)6-8-12/h5-10H,1-4H3,(H,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).