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

C26H30F2N6O3S3 — CID 163921474

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 163921474) has the molecular formula C26H30F2N6O3S3 and a molecular weight of 608.76 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• PubChem CID: 163921474
• Molecular Formula: C26H30F2N6O3S3
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.15
• IUPAC Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
• SMILES: Nc1nc(NC2CCN(S(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H30F2N6O3S3/c27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(39-24)31-17-6-8-34(9-7-17)40(36)18-4-5-21(30-16-18)38-15-12-33-10-13-37-14-11-33/h1-5,16-17H,6-15,29H2,(H,31,32)
• InChIKey: RATUHQQTTGXYRD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	3.65
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-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The IUPAC name of [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 163921474) is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]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-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The canonical SMILES for [4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=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]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?

The InChIKey is RATUHQQTTGXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3S3/c27-19-2-1-3-20(28)22(19)23(35)24-25(29)32-26(39-24)31-17-6-8-34(9-7-17)40(36)18-4-5-21(30-16-18)38-15-12-33-10-13-37-14-11-33/h1-5,16-17H,6-15,29H2,(H,31,32).

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 608.76 g/mol, XLogP of 3.65, 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-morpholin-4-ylethylsulfanyl)-3-pyridinyl]sulfinyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 163921474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).