5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one

C27H32F3N7OS — CID 134612194

About 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 134612194) has the molecular formula C27H32F3N7OS and a molecular weight of 559.66 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
• PubChem CID: 134612194
• Molecular Formula: C27H32F3N7OS
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.23
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
• InChI: InChI=1S/C27H32F3N7OS/c28-27(29,30)17-5-3-7-19(15-17)36-11-13-37(14-12-36)26-34-23(32-18-6-4-10-31-16-18)22(24(38)35-26)25-33-20-8-1-2-9-21(20)39-25/h1-3,5,7-9,15,18,22-23,26,31-32,34H,4,6,10-14,16H2,(H,35,38)/t18-,22?,23?,26?/m1/s1
• InChIKey: GIMYEIXZJGHYQA-ATNUPFGCSA-N
• XLogP: 2.89
• TPSA: 84.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one (CID 134612194) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?

The InChIKey is GIMYEIXZJGHYQA-ATNUPFGCSA-N. The full InChI is InChI=1S/C27H32F3N7OS/c28-27(29,30)17-5-3-7-19(15-17)36-11-13-37(14-12-36)26-34-23(32-18-6-4-10-31-16-18)22(24(38)35-26)25-33-20-8-1-2-9-21(20)39-25/h1-3,5,7-9,15,18,22-23,26,31-32,34H,4,6,10-14,16H2,(H,35,38)/t18-,22?,23?,26?/m1/s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 559.66 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).