1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

C19H19F4N7O3S — CID 118640436

IUPAC1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@@H](F)CCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H19F4N7O3S/c1-24-17(32)14-10-30(29-26-14)9-12(20)5-6-16-27-28-18(34-16)25-15(31)8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31)/t12-/m0/s1
InChIKeyOFTBPVYNXUCOBQ-LBPRGKRZSA-N
MW501.47 g/mol
LogP2.54
Rot. Bonds10

About 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide

1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 118640436) has the molecular formula C19H19F4N7O3S and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID118640436
Molecular FormulaC19H19F4N7O3S
Molecular Weight501.47 g/mol
Exact Mass501.12
IUPAC Name1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@@H](F)CCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C19H19F4N7O3S/c1-24-17(32)14-10-30(29-26-14)9-12(20)5-6-16-27-28-18(34-16)25-15(31)8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31)/t12-/m0/s1
InChIKeyOFTBPVYNXUCOBQ-LBPRGKRZSA-N
XLogP2.54
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10344025, Example 157
CID 118640266
US10344025, Example 526
CID 118640645
US10344025, Example 551
CID 118641004
US10344025, Example 527
CID 118646689
US10344025, Example 549
CID 118646694
US10344025, Example 1
CID 118627275
US10344025, Example 397
CID 118627356
US10344025, Example 22
CID 118627369
US10344025, Example 327
CID 118640150
US10344025, Example 2
CID 118640260
US10344025, Example 3
CID 118640261
US10344025, Example 19
CID 118640271

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide (CID 118640436) is 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@@H](F)CCc2nnc(NC(=O)Cc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is OFTBPVYNXUCOBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F4N7O3S/c1-24-17(32)14-10-30(29-26-14)9-12(20)5-6-16-27-28-18(34-16)25-15(31)8-11-3-2-4-13(7-11)33-19(21,22)23/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,24,32)(H,25,28,31)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118640436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).