5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

C19H20FN5O2S — CID 155030628

About 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (PubChem CID 155030628) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.

Molecular Properties

• Compound Name: 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
• PubChem CID: 155030628
• Molecular Formula: C19H20FN5O2S
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.13
• IUPAC Name: 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
• SMILES: C=CC(=O)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)s3)c3c(c2F)NC3=O)C1
• InChI: InChI=1S/C19H20FN5O2S/c1-4-13(26)25-7-5-6-11(9-25)24(3)18-15(20)17-14(19(27)23-17)16(22-18)12-8-21-10(2)28-12/h4,8,11H,1,5-7,9H2,2-3H3,(H,23,27)/t11-/m1/s1
• InChIKey: FPFRXYOYEKJHLQ-LLVKDONJSA-N
• XLogP: 2.83
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?

The IUPAC name of 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (CID 155030628) is 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.

What is the SMILES notation for 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?

The canonical SMILES for 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is C=CC(=O)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)s3)c3c(c2F)NC3=O)C1.

What is the InChIKey of 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?

The InChIKey is FPFRXYOYEKJHLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-4-13(26)25-7-5-6-11(9-25)24(3)18-15(20)17-14(19(27)23-17)16(22-18)12-8-21-10(2)28-12/h4,8,11H,1,5-7,9H2,2-3H3,(H,23,27)/t11-/m1/s1.

What are the key properties of 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?

5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one has a molecular weight of 401.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-2-(2-methyl-1,3-thiazol-5-yl)-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is sourced from PubChem (CID 155030628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).