5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one

C21H24ClN3OS — CID 146573492

IUPAC5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
SMILESCSN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H24ClN3OS/c1-21(2)19-11-16(22)4-5-18(19)20(26)25(21)17-10-15(12-23-13-17)14-6-8-24(27-3)9-7-14/h4-5,10-14H,6-9H2,1-3H3
InChIKeyBBJYAWLEQJFTQJ-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.09
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one (PubChem CID 146573492) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
PubChem CID146573492
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
SMILESCSN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H24ClN3OS/c1-21(2)19-11-16(22)4-5-18(19)20(26)25(21)17-10-15(12-23-13-17)14-6-8-24(27-3)9-7-14/h4-5,10-14H,6-9H2,1-3H3
InChIKeyBBJYAWLEQJFTQJ-UHFFFAOYSA-N
XLogP5.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one (CID 146573492) is 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one is CSN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one?
The InChIKey is BBJYAWLEQJFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-21(2)19-11-16(22)4-5-18(19)20(26)25(21)17-10-15(12-23-13-17)14-6-8-24(27-3)9-7-14/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one has a molecular weight of 401.96 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 146573492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).