1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H18N4O3S — CID 99973939

IUPAC1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCn2nc([C@H](O)CO)cc2C1
InChIInChI=1S/C17H18N4O3S/c22-9-15(23)14-7-12-8-20(4-1-5-21(12)19-14)17(24)11-2-3-13-16(6-11)25-10-18-13/h2-3,6-7,10,15,22-23H,1,4-5,8-9H2/t15-/m1/s1
InChIKeyWTHSNBLPUOVAHU-OAHLLOKOSA-N
MW358.42 g/mol
LogP1.56
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 99973939) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID99973939
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCCn2nc([C@H](O)CO)cc2C1
InChIInChI=1S/C17H18N4O3S/c22-9-15(23)14-7-12-8-20(4-1-5-21(12)19-14)17(24)11-2-3-13-16(6-11)25-10-18-13/h2-3,6-7,10,15,22-23H,1,4-5,8-9H2/t15-/m1/s1
InChIKeyWTHSNBLPUOVAHU-OAHLLOKOSA-N
XLogP1.56
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529
3-chloro-5-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyridin-2-one
CID 99977217
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364
1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 118784990
[2-[(1R)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 99971443
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 99974195
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 91795452
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 90653418
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 91793840

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of 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) is 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCCn2nc([C@H](O)CO)cc2C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is WTHSNBLPUOVAHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-9-15(23)14-7-12-8-20(4-1-5-21(12)19-14)17(24)11-2-3-13-16(6-11)25-10-18-13/h2-3,6-7,10,15,22-23H,1,4-5,8-9H2/t15-/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 358.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 99973939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).