(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one

C23H32FN5O3S2 — CID 71557642

IUPAC(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCC(C)(C)c1nsc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)n1
InChIInChI=1S/C23H32FN5O3S2/c1-23(2,3)21-26-22(33-27-21)28-12-9-15(10-13-28)29-11-5-6-19(20(29)30)25-18-8-7-16(14-17(18)24)34(4,31)32/h7-8,14-15,19,25H,5-6,9-13H2,1-4H3/t19-/m0/s1
InChIKeyVGFLFQAPCDQNOB-IBGZPJMESA-N
MW509.67 g/mol
LogP3.45
Rot. Bonds5

About (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one

(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one (PubChem CID 71557642) has the molecular formula C23H32FN5O3S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
PubChem CID71557642
Molecular FormulaC23H32FN5O3S2
Molecular Weight509.67 g/mol
Exact Mass509.19
IUPAC Name(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCC(C)(C)c1nsc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)n1
InChIInChI=1S/C23H32FN5O3S2/c1-23(2,3)21-26-22(33-27-21)28-12-9-15(10-13-28)29-11-5-6-19(20(29)30)25-18-8-7-16(14-17(18)24)34(4,31)32/h7-8,14-15,19,25H,5-6,9-13H2,1-4H3/t19-/m0/s1
InChIKeyVGFLFQAPCDQNOB-IBGZPJMESA-N
XLogP3.45
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one?
The IUPAC name of (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one (CID 71557642) is (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one.
What is the SMILES notation for (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one?
The canonical SMILES for (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one is CC(C)(C)c1nsc(N2CCC(N3CCC[C@H](Nc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)n1.
What is the InChIKey of (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one?
The InChIKey is VGFLFQAPCDQNOB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32FN5O3S2/c1-23(2,3)21-26-22(33-27-21)28-12-9-15(10-13-28)29-11-5-6-19(20(29)30)25-18-8-7-16(14-17(18)24)34(4,31)32/h7-8,14-15,19,25H,5-6,9-13H2,1-4H3/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one?
(3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one has a molecular weight of 509.67 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one is sourced from PubChem (CID 71557642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).