2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione

C21H22N4O3S — CID 86296477

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
SMILESCn1cc2c(c(N3CCOCC3)c1=O)C(=O)N(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C21H22N4O3S/c1-23-12-14-13-25(7-6-17-22-15-4-2-3-5-16(15)29-17)20(26)18(14)19(21(23)27)24-8-10-28-11-9-24/h2-5,12H,6-11,13H2,1H3
InChIKeyJMHVJJBIDKMJSV-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.03
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione

2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione (PubChem CID 86296477) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
PubChem CID86296477
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
SMILESCn1cc2c(c(N3CCOCC3)c1=O)C(=O)N(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C21H22N4O3S/c1-23-12-14-13-25(7-6-17-22-15-4-2-3-5-16(15)29-17)20(26)18(14)19(21(23)27)24-8-10-28-11-9-24/h2-5,12H,6-11,13H2,1H3
InChIKeyJMHVJJBIDKMJSV-UHFFFAOYSA-N
XLogP2.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
7-morpholin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149442
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
N-(1,3-benzothiazol-2-ylmethyl)morpholin-4-amine
CID 83020838
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149229
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 9023745
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 30019585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione (CID 86296477) is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione is Cn1cc2c(c(N3CCOCC3)c1=O)C(=O)N(CCc1nc3ccccc3s1)C2.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The InChIKey is JMHVJJBIDKMJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-23-12-14-13-25(7-6-17-22-15-4-2-3-5-16(15)29-17)20(26)18(14)19(21(23)27)24-8-10-28-11-9-24/h2-5,12H,6-11,13H2,1H3.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione has a molecular weight of 410.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione is sourced from PubChem (CID 86296477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).