[4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C22H27F2N5O3S2 — CID 10391651

About [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10391651) has the molecular formula C22H27F2N5O3S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 10391651
• Molecular Formula: C22H27F2N5O3S2
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.15
• IUPAC Name: [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: Nc1nc(NC2CCN(S(=O)(=O)CCCN3CC=CC3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C22H27F2N5O3S2/c23-16-5-3-6-17(24)18(16)19(30)20-21(25)27-22(33-20)26-15-7-12-29(13-8-15)34(31,32)14-4-11-28-9-1-2-10-28/h1-3,5-6,15H,4,7-14,25H2,(H,26,27)
• InChIKey: XCPKSQOFJFXSEW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The IUPAC name of [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10391651) is [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

What is the SMILES notation for [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)CCCN3CC=CC3)CC2)sc1C(=O)c1c(F)cccc1F.

What is the InChIKey of [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is XCPKSQOFJFXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3S2/c23-16-5-3-6-17(24)18(16)19(30)20-21(25)27-22(33-20)26-15-7-12-29(13-8-15)34(31,32)14-4-11-28-9-1-2-10-28/h1-3,5-6,15H,4,7-14,25H2,(H,26,27).

What are the key properties of [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

[4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 511.62 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[3-(2,5-dihydropyrrol-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).