3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine

C28H26N4S — CID 11633795

IUPAC3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine
SMILESc1ccc(CN2CCC(N3c4ccccc4Sc4cc(-c5cccnc5)ccc43)CC2)nc1
InChIInChI=1S/C28H26N4S/c1-2-9-27-25(8-1)32(24-12-16-31(17-13-24)20-23-7-3-4-15-30-23)26-11-10-21(18-28(26)33-27)22-6-5-14-29-19-22/h1-11,14-15,18-19,24H,12-13,16-17,20H2
InChIKeyHEBJJIIKEAOHIR-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.41
Rot. Bonds4

About 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine

3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine (PubChem CID 11633795) has the molecular formula C28H26N4S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine.

Molecular Properties

Compound Name3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine
PubChem CID11633795
Molecular FormulaC28H26N4S
Molecular Weight450.61 g/mol
Exact Mass450.19
IUPAC Name3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine
SMILESc1ccc(CN2CCC(N3c4ccccc4Sc4cc(-c5cccnc5)ccc43)CC2)nc1
InChIInChI=1S/C28H26N4S/c1-2-9-27-25(8-1)32(24-12-16-31(17-13-24)20-23-7-3-4-15-30-23)26-11-10-21(18-28(26)33-27)22-6-5-14-29-19-22/h1-11,14-15,18-19,24H,12-13,16-17,20H2
InChIKeyHEBJJIIKEAOHIR-UHFFFAOYSA-N
XLogP6.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine?
The IUPAC name of 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine (CID 11633795) is 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine.
What is the SMILES notation for 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine?
The canonical SMILES for 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine is c1ccc(CN2CCC(N3c4ccccc4Sc4cc(-c5cccnc5)ccc43)CC2)nc1.
What is the InChIKey of 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine?
The InChIKey is HEBJJIIKEAOHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S/c1-2-9-27-25(8-1)32(24-12-16-31(17-13-24)20-23-7-3-4-15-30-23)26-11-10-21(18-28(26)33-27)22-6-5-14-29-19-22/h1-11,14-15,18-19,24H,12-13,16-17,20H2.
What are the key properties of 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine?
3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine has a molecular weight of 450.61 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine is sourced from PubChem (CID 11633795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).