2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C28H30N4O3S — CID 45179387

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)C1
InChIInChI=1S/C28H30N4O3S/c1-18-8-4-5-15-31(18)26(33)19-9-7-14-30(16-19)22-12-6-10-20-25(22)28(35)32(27(20)34)17-24-29-21-11-2-3-13-23(21)36-24/h2-3,6,10-13,18-19H,4-5,7-9,14-17H2,1H3
InChIKeyIANFOUSNWYQPQG-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.71
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45179387) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID45179387
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)C1
InChIInChI=1S/C28H30N4O3S/c1-18-8-4-5-15-31(18)26(33)19-9-7-14-30(16-19)22-12-6-10-20-25(22)28(35)32(27(20)34)17-24-29-21-11-2-3-13-23(21)36-24/h2-3,6,10-13,18-19H,4-5,7-9,14-17H2,1H3
InChIKeyIANFOUSNWYQPQG-UHFFFAOYSA-N
XLogP4.71
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45187792
4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 45198682
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939
methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
CID 45250226
N-cyclohexyl-1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169369
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
CID 98343818
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
4-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45171553
(3S)-1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
CID 125160748

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45179387) is 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is CC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2nc4ccccc4s2)C3=O)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is IANFOUSNWYQPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-18-8-4-5-15-31(18)26(33)19-9-7-14-30(16-19)22-12-6-10-20-25(22)28(35)32(27(20)34)17-24-29-21-11-2-3-13-23(21)36-24/h2-3,6,10-13,18-19H,4-5,7-9,14-17H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 502.64 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).