2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole

C20H19N5S — CID 141362094

IUPAC2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
SMILESCn1nccc1-c1ccnc2c1CN(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H19N5S/c1-24-18(7-10-22-24)14-6-9-21-17-13-25(12-15(14)17)11-8-20-23-16-4-2-3-5-19(16)26-20/h2-7,9-10H,8,11-13H2,1H3
InChIKeyCBGFOVNUSBEPQO-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole

2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole (PubChem CID 141362094) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
PubChem CID141362094
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole
SMILESCn1nccc1-c1ccnc2c1CN(CCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H19N5S/c1-24-18(7-10-22-24)14-6-9-21-17-13-25(12-15(14)17)11-8-20-23-16-4-2-3-5-19(16)26-20/h2-7,9-10H,8,11-13H2,1H3
InChIKeyCBGFOVNUSBEPQO-UHFFFAOYSA-N
XLogP3.65
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-[2-(4-ethylpiperidin-1-yl)ethyl]-1,3-benzothiazole
CID 22989637
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
2-[2-[4-(1H-pyrazol-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]quinoline
CID 71152219
2-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1H-pyrazol-5-yl)-3H-isoindol-1-one
CID 71149498
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-[3-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]propyl]-1,3-benzothiazole
CID 164937982
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
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]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole (CID 141362094) is 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole is Cn1nccc1-c1ccnc2c1CN(CCc1nc3ccccc3s1)C2.
What is the InChIKey of 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole?
The InChIKey is CBGFOVNUSBEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-24-18(7-10-22-24)14-6-9-21-17-13-25(12-15(14)17)11-8-20-23-16-4-2-3-5-19(16)26-20/h2-7,9-10H,8,11-13H2,1H3.
What are the key properties of 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole?
2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole has a molecular weight of 361.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 141362094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).