(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

C23H31FN4O4S2 — CID 158454164

About (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one

(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 158454164) has the molecular formula C23H31FN4O4S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
• PubChem CID: 158454164
• Molecular Formula: C23H31FN4O4S2
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one
• SMILES: COC(C)(C)c1nsc(N2CCC(N3CC[C@H](Cc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)n1
• InChI: InChI=1S/C23H31FN4O4S2/c1-23(2,32-3)21-25-22(33-26-21)27-10-8-17(9-11-27)28-12-7-16(20(28)29)13-15-5-6-18(14-19(15)24)34(4,30)31/h5-6,14,16-17H,7-13H2,1-4H3/t16-/m1/s1
• InChIKey: HEJCWLRUAFGUCD-MRXNPFEDSA-N
• XLogP: 3.02
• TPSA: 92.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one (CID 158454164) is (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is COC(C)(C)c1nsc(N2CCC(N3CC[C@H](Cc4ccc(S(C)(=O)=O)cc4F)C3=O)CC2)n1.

What is the InChIKey of (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?

The InChIKey is HEJCWLRUAFGUCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31FN4O4S2/c1-23(2,32-3)21-25-22(33-26-21)27-10-8-17(9-11-27)28-12-7-16(20(28)29)13-15-5-6-18(14-19(15)24)34(4,30)31/h5-6,14,16-17H,7-13H2,1-4H3/t16-/m1/s1.

What are the key properties of (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one?

(3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 510.66 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-1-[1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 158454164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).