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

C27H32F3N7OS — CID 134612224

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccc3C(F)(F)F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H32F3N7OS/c28-27(29,30)18-7-1-3-9-20(18)36-12-14-37(15-13-36)26-34-23(32-17-6-5-11-31-16-17)22(24(38)35-26)25-33-19-8-2-4-10-21(19)39-25/h1-4,7-10,17,22-23,26,31-32,34H,5-6,11-16H2,(H,35,38)/t17-,22?,23?,26?/m1/s1
InChIKeyFDVVCWHRBRIQLP-HYBOEUONSA-N
MW559.66 g/mol
LogP2.89
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 134612224) 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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID134612224
Molecular FormulaC27H32F3N7OS
Molecular Weight559.66 g/mol
Exact Mass559.23
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccc3C(F)(F)F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H32F3N7OS/c28-27(29,30)18-7-1-3-9-20(18)36-12-14-37(15-13-36)26-34-23(32-17-6-5-11-31-16-17)22(24(38)35-26)25-33-19-8-2-4-10-21(19)39-25/h1-4,7-10,17,22-23,26,31-32,34H,5-6,11-16H2,(H,35,38)/t17-,22?,23?,26?/m1/s1
InChIKeyFDVVCWHRBRIQLP-HYBOEUONSA-N
XLogP2.89
TPSA84.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one (CID 134612224) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccccc3C(F)(F)F)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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is FDVVCWHRBRIQLP-HYBOEUONSA-N. The full InChI is InChI=1S/C27H32F3N7OS/c28-27(29,30)18-7-1-3-9-20(18)36-12-14-37(15-13-36)26-34-23(32-17-6-5-11-31-16-17)22(24(38)35-26)25-33-19-8-2-4-10-21(19)39-25/h1-4,7-10,17,22-23,26,31-32,34H,5-6,11-16H2,(H,35,38)/t17-,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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(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-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).