2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H29N3O3S — CID 119491952

IUPAC2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCNC1CCCN(C(=O)C(CSC)N2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C18H29N3O3S/c1-19-12-6-5-9-20(10-12)18(24)15(11-25-2)21-16(22)13-7-3-4-8-14(13)17(21)23/h12-15,19H,3-11H2,1-2H3
InChIKeyYXJDNGYBOMFUQQ-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.10
Rot. Bonds5

About 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 119491952) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID119491952
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCNC1CCCN(C(=O)C(CSC)N2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C18H29N3O3S/c1-19-12-6-5-9-20(10-12)18(24)15(11-25-2)21-16(22)13-7-3-4-8-14(13)17(21)23/h12-15,19H,3-11H2,1-2H3
InChIKeyYXJDNGYBOMFUQQ-UHFFFAOYSA-N
XLogP1.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
CID 2376050
2,3-dimethyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488190
1-[3-(methylamino)piperidin-1-yl]-2-methylsulfanyl-2-phenylethanone
CID 119491408
1-[3-(methylamino)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 119489018
1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
1-[(3S)-3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 172646124
(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124729210
3-methyl-1-[3-(methylamino)piperidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119490553
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021
2-chloro-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 58168404
(3S)-3-(methylamino)-N-propan-2-ylpiperidine-1-carboxamide
CID 94475900
cyclohexyl-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 94475779

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 119491952) is 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CNC1CCCN(C(=O)C(CSC)N2C(=O)C3CCCCC3C2=O)C1.
What is the InChIKey of 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YXJDNGYBOMFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-19-12-6-5-9-20(10-12)18(24)15(11-25-2)21-16(22)13-7-3-4-8-14(13)17(21)23/h12-15,19H,3-11H2,1-2H3.
What are the key properties of 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 367.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 119491952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).