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

C26H31ClF2N6O4S2 — CID 87955641

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (PubChem CID 87955641) has the molecular formula C26H31ClF2N6O4S2 and a molecular weight of 629.16 g/mol. Its IUPAC name is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
• PubChem CID: 87955641
• Molecular Formula: C26H31ClF2N6O4S2
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.15
• IUPAC Name: [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride
• SMILES: Cl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(CCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H30F2N6O4S2.ClH/c27-20-2-1-3-21(28)22(20)23(35)24-25(29)32-26(39-24)31-18-7-10-34(11-8-18)40(36,37)19-5-4-17(30-16-19)6-9-33-12-14-38-15-13-33;/h1-5,16,18H,6-15,29H2,(H,31,32);1H
• InChIKey: PXSOPDAWFRXUDG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	3.19
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-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride?

The IUPAC name of [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride (CID 87955641) is [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride.

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

The canonical SMILES for [4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is Cl.Nc1nc(NC2CCN(S(=O)(=O)c3ccc(CCN4CCOCC4)nc3)CC2)sc1C(=O)c1c(F)cccc1F.

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

The InChIKey is PXSOPDAWFRXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O4S2.ClH/c27-20-2-1-3-21(28)22(20)23(35)24-25(29)32-26(39-24)31-18-7-10-34(11-8-18)40(36,37)19-5-4-17(30-16-19)6-9-33-12-14-38-15-13-33;/h1-5,16,18H,6-15,29H2,(H,31,32);1H.

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

[4-amino-2-[[1-[[6-(2-morpholin-4-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride has a molecular weight of 629.16 g/mol, XLogP of 3.19, 9 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-ylethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 87955641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).