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

C26H32Cl2F2N6O4S3 — CID 86597941

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride (PubChem CID 86597941) has the molecular formula C26H32Cl2F2N6O4S3 and a molecular weight of 697.68 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride
• PubChem CID: 86597941
• Molecular Formula: C26H32Cl2F2N6O4S3
• Molecular Weight: 697.68 g/mol
• Exact Mass: 696.10
• IUPAC Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride
• SMILES: Cl.Cl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H30F2N6O4S3.2ClH/c27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(40-24)31-17-6-8-34(9-7-17)41(36,37)18-4-5-21(30-16-18)39-15-12-33-10-13-38-14-11-33;;/h1-5,16-17H,6-15,29H2,(H,31,32);2*1H
• InChIKey: ALROWKCDFKIMCX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride (CID 86597941) is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride.

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

The canonical SMILES for [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride is Cl.Cl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.

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

The InChIKey is ALROWKCDFKIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O4S3.2ClH/c27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(40-24)31-17-6-8-34(9-7-17)41(36,37)18-4-5-21(30-16-18)39-15-12-33-10-13-38-14-11-33;;/h1-5,16-17H,6-15,29H2,(H,31,32);2*1H.

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride has a molecular weight of 697.68 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;dihydrochloride is sourced from PubChem (CID 86597941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).