[4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C27H32F2N6O4S2 — CID 10054415

About [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10054415) has the molecular formula C27H32F2N6O4S2 and a molecular weight of 606.72 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 10054415
• Molecular Formula: C27H32F2N6O4S2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.19
• IUPAC Name: [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: Nc1nc(NC2CCN(S(=O)(=O)c3ccc(OCCN4CCCCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C27H32F2N6O4S2/c28-20-5-4-6-21(29)23(20)24(36)25-26(30)33-27(40-25)32-18-9-13-35(14-10-18)41(37,38)19-7-8-22(31-17-19)39-16-15-34-11-2-1-3-12-34/h4-8,17-18H,1-3,9-16,30H2,(H,32,33)
• InChIKey: RGKJOTVAXWLGDK-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10054415) is [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

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

The canonical SMILES for [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)c3ccc(OCCN4CCCCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.

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

The InChIKey is RGKJOTVAXWLGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4S2/c28-20-5-4-6-21(29)23(20)24(36)25-26(30)33-27(40-25)32-18-9-13-35(14-10-18)41(37,38)19-7-8-22(31-17-19)39-16-15-34-11-2-1-3-12-34/h4-8,17-18H,1-3,9-16,30H2,(H,32,33).

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

[4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 606.72 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[[6-(2-piperidin-1-ylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10054415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).