[4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C23H29F2N5O4S2 — CID 91415477

About [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 91415477) has the molecular formula C23H29F2N5O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 91415477
• Molecular Formula: C23H29F2N5O4S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.16
• IUPAC Name: [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: Nc1nc(NC2CCN(S(=O)(=O)CCCN3C[C@@H]4C[C@H]3CO4)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H29F2N5O4S2/c24-17-3-1-4-18(25)19(17)20(31)21-22(26)28-23(35-21)27-14-5-8-30(9-6-14)36(32,33)10-2-7-29-12-16-11-15(29)13-34-16/h1,3-4,14-16H,2,5-13,26H2,(H,27,28)/t15-,16-/m0/s1
• InChIKey: SQRFFAHDTHIZQT-HOTGVXAUSA-N
• XLogP: 2.30
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The IUPAC name of [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 91415477) is [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)CCCN3C[C@@H]4C[C@H]3CO4)CC2)sc1C(=O)c1c(F)cccc1F.

What is the InChIKey of [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is SQRFFAHDTHIZQT-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H29F2N5O4S2/c24-17-3-1-4-18(25)19(17)20(31)21-22(26)28-23(35-21)27-14-5-8-30(9-6-14)36(32,33)10-2-7-29-12-16-11-15(29)13-34-16/h1,3-4,14-16H,2,5-13,26H2,(H,27,28)/t15-,16-/m0/s1.

What are the key properties of [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

[4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 541.65 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 91415477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).