[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone

C28H31FN6OS — CID 44816866

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone (PubChem CID 44816866) has the molecular formula C28H31FN6OS and a molecular weight of 518.66 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone
• PubChem CID: 44816866
• Molecular Formula: C28H31FN6OS
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.23
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone
• SMILES: Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5cccnc54)CC3)CC2)ccn1
• InChI: InChI=1S/C28H31FN6OS/c29-28(10-16-33(17-11-28)19-20-7-13-31-25(30)18-20)27(36)34-14-8-21(9-15-34)35-22-4-1-2-5-23(22)37-24-6-3-12-32-26(24)35/h1-7,12-13,18,21H,8-11,14-17,19H2,(H2,30,31)
• InChIKey: PFMVLMOJJHQYJP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone (CID 44816866) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5cccnc54)CC3)CC2)ccn1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone?

The InChIKey is PFMVLMOJJHQYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6OS/c29-28(10-16-33(17-11-28)19-20-7-13-31-25(30)18-20)27(36)34-14-8-21(9-15-34)35-22-4-1-2-5-23(22)37-24-6-3-12-32-26(24)35/h1-7,12-13,18,21H,8-11,14-17,19H2,(H2,30,31).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone?

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone has a molecular weight of 518.66 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-(4-pyrido[3,2-b][1,4]benzothiazin-10-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 44816866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).