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

C26H31F3N8OS — CID 134612220

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H31F3N8OS/c27-26(28,29)16-7-8-20(31-14-16)36-10-12-37(13-11-36)25-34-22(32-17-4-3-9-30-15-17)21(23(38)35-25)24-33-18-5-1-2-6-19(18)39-24/h1-2,5-8,14,17,21-22,25,30,32,34H,3-4,9-13,15H2,(H,35,38)/t17-,21?,22?,25?/m1/s1
InChIKeyQVOJZPWKYVJDDU-RRFJRTKXSA-N
MW560.65 g/mol
LogP2.29
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 134612220) has the molecular formula C26H31F3N8OS and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID134612220
Molecular FormulaC26H31F3N8OS
Molecular Weight560.65 g/mol
Exact Mass560.23
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H31F3N8OS/c27-26(28,29)16-7-8-20(31-14-16)36-10-12-37(13-11-36)25-34-22(32-17-4-3-9-30-15-17)21(23(38)35-25)24-33-18-5-1-2-6-19(18)39-24/h1-2,5-8,14,17,21-22,25,30,32,34H,3-4,9-13,15H2,(H,35,38)/t17-,21?,22?,25?/m1/s1
InChIKeyQVOJZPWKYVJDDU-RRFJRTKXSA-N
XLogP2.29
TPSA97.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one (CID 134612220) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccc(C(F)(F)F)cn3)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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is QVOJZPWKYVJDDU-RRFJRTKXSA-N. The full InChI is InChI=1S/C26H31F3N8OS/c27-26(28,29)16-7-8-20(31-14-16)36-10-12-37(13-11-36)25-34-22(32-17-4-3-9-30-15-17)21(23(38)35-25)24-33-18-5-1-2-6-19(18)39-24/h1-2,5-8,14,17,21-22,25,30,32,34H,3-4,9-13,15H2,(H,35,38)/t17-,21?,22?,25?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 560.65 g/mol, XLogP of 2.29, 5 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-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).