2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

C24H27F2N5O4S — CID 45101938

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 45101938) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 45101938
• Molecular Formula: C24H27F2N5O4S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2nc(C(N)=O)c(Nc3cccc(C(CO)N4CCOCC4)n3)s2)c(F)c1
• InChI: InChI=1S/C24H27F2N5O4S/c1-24(2,34)13-10-14(25)19(15(26)11-13)22-30-20(21(27)33)23(36-22)29-18-5-3-4-16(28-18)17(12-32)31-6-8-35-9-7-31/h3-5,10-11,17,32,34H,6-9,12H2,1-2H3,(H2,27,33)(H,28,29)
• InChIKey: DVKYEHZNWIAISX-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (CID 45101938) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is CC(C)(O)c1cc(F)c(-c2nc(C(N)=O)c(Nc3cccc(C(CO)N4CCOCC4)n3)s2)c(F)c1.

What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is DVKYEHZNWIAISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4S/c1-24(2,34)13-10-14(25)19(15(26)11-13)22-30-20(21(27)33)23(36-22)29-18-5-3-4-16(28-18)17(12-32)31-6-8-35-9-7-31/h3-5,10-11,17,32,34H,6-9,12H2,1-2H3,(H2,27,33)(H,28,29).

What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-(2-hydroxy-1-morpholin-4-ylethyl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 45101938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).