(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one

C22H26ClN3OS — CID 146572986

IUPAC(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)SN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4[C@@H]3C)c2)CC1
InChIInChI=1S/C22H26ClN3OS/c1-14(2)28-25-8-6-16(7-9-25)17-10-19(13-24-12-17)26-15(3)21-11-18(23)4-5-20(21)22(26)27/h4-5,10-16H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyTYPSCXTWSBEYKZ-HNNXBMFYSA-N
MW415.99 g/mol
LogP5.69
Rot. Bonds4

About (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one

(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one (PubChem CID 146572986) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one
PubChem CID146572986
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one
SMILESCC(C)SN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4[C@@H]3C)c2)CC1
InChIInChI=1S/C22H26ClN3OS/c1-14(2)28-25-8-6-16(7-9-25)17-10-19(13-24-12-17)26-15(3)21-11-18(23)4-5-20(21)22(26)27/h4-5,10-16H,6-9H2,1-3H3/t15-/m0/s1
InChIKeyTYPSCXTWSBEYKZ-HNNXBMFYSA-N
XLogP5.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one (CID 146572986) is (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one is CC(C)SN1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4[C@@H]3C)c2)CC1.
What is the InChIKey of (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one?
The InChIKey is TYPSCXTWSBEYKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-14(2)28-25-8-6-16(7-9-25)17-10-19(13-24-12-17)26-15(3)21-11-18(23)4-5-20(21)22(26)27/h4-5,10-16H,6-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one?
(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one has a molecular weight of 415.99 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146572986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).