[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium

C25H30FN6O3S+ — CID 143792231

About [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium

[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium (PubChem CID 143792231) has the molecular formula C25H30FN6O3S+ and a molecular weight of 513.62 g/mol. Its IUPAC name is [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium.

Molecular Properties

• Compound Name: [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium
• PubChem CID: 143792231
• Molecular Formula: C25H30FN6O3S+
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.21
• IUPAC Name: [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium
• SMILES: CN1C[C@@H]([NH2+]c2nc(N3CCC(C)(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C25H29FN6O3S/c1-25(23-28-18-13-15(26)3-5-19(18)35-23)8-10-32(11-9-25)24-29-17-7-12-36(34)21(17)22(30-24)27-16-4-6-20(33)31(2)14-16/h3,5,13,16H,4,6-12,14H2,1-2H3,(H,27,29,30)/p+1/t16-,36?/m0/s1
• InChIKey: WIEJVRGXOGKDQY-YVWFHNOASA-O
• XLogP: 1.79
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium?

The IUPAC name of [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium (CID 143792231) is [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium.

What is the SMILES notation for [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium?

The canonical SMILES for [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium is CN1C[C@@H]([NH2+]c2nc(N3CCC(C)(c4nc5cc(F)ccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium?

The InChIKey is WIEJVRGXOGKDQY-YVWFHNOASA-O. The full InChI is InChI=1S/C25H29FN6O3S/c1-25(23-28-18-13-15(26)3-5-19(18)35-23)8-10-32(11-9-25)24-29-17-7-12-36(34)21(17)22(30-24)27-16-4-6-20(33)31(2)14-16/h3,5,13,16H,4,6-12,14H2,1-2H3,(H,27,29,30)/p+1/t16-,36?/m0/s1.

What are the key properties of [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium?

[2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium has a molecular weight of 513.62 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(5-fluoro-1,3-benzoxazol-2-yl)-4-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-[(3S)-1-methyl-6-oxopiperidin-3-yl]azanium is sourced from PubChem (CID 143792231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).