1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C20H23N5O2S — CID 95872634

IUPAC1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CCn2nc(CN3CCC[C@@H](O)C3)cc2C1
InChIInChI=1S/C20H23N5O2S/c26-17-2-1-5-23(12-17)10-15-9-16-11-24(6-7-25(16)22-15)20(27)14-3-4-19-18(8-14)21-13-28-19/h3-4,8-9,13,17,26H,1-2,5-7,10-12H2/t17-/m1/s1
InChIKeyQQWOCDBJEHGKQE-QGZVFWFLSA-N
MW397.50 g/mol
LogP2.11
Rot. Bonds3

About 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 95872634) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID95872634
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1ccc2scnc2c1)N1CCn2nc(CN3CCC[C@@H](O)C3)cc2C1
InChIInChI=1S/C20H23N5O2S/c26-17-2-1-5-23(12-17)10-15-9-16-11-24(6-7-25(16)22-15)20(27)14-3-4-19-18(8-14)21-13-28-19/h3-4,8-9,13,17,26H,1-2,5-7,10-12H2/t17-/m1/s1
InChIKeyQQWOCDBJEHGKQE-QGZVFWFLSA-N
XLogP2.11
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704458
1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99973939
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1,3-benzothiazole-5-carboxamide
CID 56754635
1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 176799678
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1,3-benzothiazol-5-yl)methanone
CID 134706093
N-(1-methylazepan-4-yl)-1,3-benzothiazole-5-carboxamide
CID 142009418
(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117078
1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135100239
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 95872634) is 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is O=C(c1ccc2scnc2c1)N1CCn2nc(CN3CCC[C@@H](O)C3)cc2C1.
What is the InChIKey of 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is QQWOCDBJEHGKQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-17-2-1-5-23(12-17)10-15-9-16-11-24(6-7-25(16)22-15)20(27)14-3-4-19-18(8-14)21-13-28-19/h3-4,8-9,13,17,26H,1-2,5-7,10-12H2/t17-/m1/s1.
What are the key properties of 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 397.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 95872634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).