(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C16H19F3N4O3S3 — CID 100674278

IUPAC(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1
InChIInChI=1S/C16H19F3N4O3S3/c1-4-8-27-15-22-21-14(28-15)20-13(24)10(2)23(29(3,25)26)12-7-5-6-11(9-12)16(17,18)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,21,24)/t10-/m0/s1
InChIKeyAFMINXXSFPIGGB-JTQLQIEISA-N
MW468.55 g/mol
LogP3.85
Rot. Bonds8

About (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100674278) has the molecular formula C16H19F3N4O3S3 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100674278
Molecular FormulaC16H19F3N4O3S3
Molecular Weight468.55 g/mol
Exact Mass468.06
IUPAC Name(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1
InChIInChI=1S/C16H19F3N4O3S3/c1-4-8-27-15-22-21-14(28-15)20-13(24)10(2)23(29(3,25)26)12-7-5-6-11(9-12)16(17,18)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,21,24)/t10-/m0/s1
InChIKeyAFMINXXSFPIGGB-JTQLQIEISA-N
XLogP3.85
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.85
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-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210830
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
N-(2-methylsulfanylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132669487
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)propanamide
CID 132673780
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100674278) is (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1.
What is the InChIKey of (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is AFMINXXSFPIGGB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F3N4O3S3/c1-4-8-27-15-22-21-14(28-15)20-13(24)10(2)23(29(3,25)26)12-7-5-6-11(9-12)16(17,18)19/h5-7,9-10H,4,8H2,1-3H3,(H,20,21,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 468.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).