3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C27H32FN5O3S — CID 170076951

About 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170076951) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• PubChem CID: 170076951
• Molecular Formula: C27H32FN5O3S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.22
• IUPAC Name: 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• SMILES: O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCC(F)CC2)C1
• InChI: InChI=1S/C27H32FN5O3S/c28-19-6-8-33(9-7-19)20-10-17(11-20)26(35)32-27-31-21-5-4-16(12-24(21)37-27)18-13-29-25(30-14-18)15-36-23-3-1-2-22(23)34/h4-5,12-14,17,19-20,22-23,34H,1-3,6-11,15H2,(H,31,32,35)/t17?,20?,22-,23-/m0/s1
• InChIKey: ISADIDJCCRAJBX-KUCMRCCESA-N
• XLogP: 4.33
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170076951) is 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCC(F)CC2)C1.

What is the InChIKey of 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The InChIKey is ISADIDJCCRAJBX-KUCMRCCESA-N. The full InChI is InChI=1S/C27H32FN5O3S/c28-19-6-8-33(9-7-19)20-10-17(11-20)26(35)32-27-31-21-5-4-16(12-24(21)37-27)18-13-29-25(30-14-18)15-36-23-3-1-2-22(23)34/h4-5,12-14,17,19-20,22-23,34H,1-3,6-11,15H2,(H,31,32,35)/t17?,20?,22-,23-/m0/s1.

What are the key properties of 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170076951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).