N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

C23H24F2N4O5S — CID 155058290

About N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 155058290) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 155058290
• Molecular Formula: C23H24F2N4O5S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCOCC1Nc1cc2sc(C(O)c3c(F)c(OC)cc(OC)c3F)nc2cn1
• InChI: InChI=1S/C23H24F2N4O5S/c1-4-18(30)28-11-5-6-34-10-13(11)27-17-8-16-12(9-26-17)29-23(35-16)22(31)19-20(24)14(32-2)7-15(33-3)21(19)25/h4,7-9,11,13,22,31H,1,5-6,10H2,2-3H3,(H,26,27)(H,28,30)
• InChIKey: GJUDKVFIZUVGMH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 155058290) is N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)NC1CCOCC1Nc1cc2sc(C(O)c3c(F)c(OC)cc(OC)c3F)nc2cn1.

What is the InChIKey of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is GJUDKVFIZUVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-4-18(30)28-11-5-6-34-10-13(11)27-17-8-16-12(9-26-17)29-23(35-16)22(31)19-20(24)14(32-2)7-15(33-3)21(19)25/h4,7-9,11,13,22,31H,1,5-6,10H2,2-3H3,(H,26,27)(H,28,30).

What are the key properties of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 506.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 155058290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).