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

C26H30ClF3N8OS — CID 134612211

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H30ClF3N8OS/c27-17-12-15(26(28,29)30)13-32-22(17)37-8-10-38(11-9-37)25-35-21(33-16-4-3-7-31-14-16)20(23(39)36-25)24-34-18-5-1-2-6-19(18)40-24/h1-2,5-6,12-13,16,20-21,25,31,33,35H,3-4,7-11,14H2,(H,36,39)/t16-,20?,21?,25?/m1/s1
InChIKeyHQNYQSFMLYTAJT-AECCHWAESA-N
MW595.10 g/mol
LogP2.94
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612211) has the molecular formula C26H30ClF3N8OS and a molecular weight of 595.10 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612211
Molecular FormulaC26H30ClF3N8OS
Molecular Weight595.10 g/mol
Exact Mass594.19
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H30ClF3N8OS/c27-17-12-15(26(28,29)30)13-32-22(17)37-8-10-38(11-9-37)25-35-21(33-16-4-3-7-31-14-16)20(23(39)36-25)24-34-18-5-1-2-6-19(18)40-24/h1-2,5-6,12-13,16,20-21,25,31,33,35H,3-4,7-11,14H2,(H,36,39)/t16-,20?,21?,25?/m1/s1
InChIKeyHQNYQSFMLYTAJT-AECCHWAESA-N
XLogP2.94
TPSA97.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.10
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-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)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612211) is 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is HQNYQSFMLYTAJT-AECCHWAESA-N. The full InChI is InChI=1S/C26H30ClF3N8OS/c27-17-12-15(26(28,29)30)13-32-22(17)37-8-10-38(11-9-37)25-35-21(33-16-4-3-7-31-14-16)20(23(39)36-25)24-34-18-5-1-2-6-19(18)40-24/h1-2,5-6,12-13,16,20-21,25,31,33,35H,3-4,7-11,14H2,(H,36,39)/t16-,20?,21?,25?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 595.10 g/mol, XLogP of 2.94, 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)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).