5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one

C23H27F3N8OS — CID 134612190

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCn3cc(C(F)(F)F)nc3C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C23H27F3N8OS/c24-23(25,26)16-11-33-8-9-34(12-17(33)30-16)22-31-19(28-13-4-3-7-27-10-13)18(20(35)32-22)21-29-14-5-1-2-6-15(14)36-21/h1-2,5-6,11,13,18-19,22,27-28,31H,3-4,7-10,12H2,(H,32,35)/t13-,18?,19?,22?/m1/s1
InChIKeyZUJYHOUNOWVCSF-FMKAKYBOSA-N
MW520.59 g/mol
LogP1.78
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one (PubChem CID 134612190) has the molecular formula C23H27F3N8OS and a molecular weight of 520.59 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one
PubChem CID134612190
Molecular FormulaC23H27F3N8OS
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCn3cc(C(F)(F)F)nc3C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C23H27F3N8OS/c24-23(25,26)16-11-33-8-9-34(12-17(33)30-16)22-31-19(28-13-4-3-7-27-10-13)18(20(35)32-22)21-29-14-5-1-2-6-15(14)36-21/h1-2,5-6,11,13,18-19,22,27-28,31H,3-4,7-10,12H2,(H,32,35)/t13-,18?,19?,22?/m1/s1
InChIKeyZUJYHOUNOWVCSF-FMKAKYBOSA-N
XLogP1.78
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one (CID 134612190) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one is O=C1NC(N2CCn3cc(C(F)(F)F)nc3C2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one?
The InChIKey is ZUJYHOUNOWVCSF-FMKAKYBOSA-N. The full InChI is InChI=1S/C23H27F3N8OS/c24-23(25,26)16-11-33-8-9-34(12-17(33)30-16)22-31-19(28-13-4-3-7-27-10-13)18(20(35)32-22)21-29-14-5-1-2-6-15(14)36-21/h1-2,5-6,11,13,18-19,22,27-28,31H,3-4,7-10,12H2,(H,32,35)/t13-,18?,19?,22?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one has a molecular weight of 520.59 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).