[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

C18H20N4O3S — CID 91763529

IUPAC[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
SMILESCc1nc2cc(C(=O)N3CCCn4nc(C(O)CO)cc4C3)ccc2s1
InChIInChI=1S/C18H20N4O3S/c1-11-19-15-7-12(3-4-17(15)26-11)18(25)21-5-2-6-22-13(9-21)8-14(20-22)16(24)10-23/h3-4,7-8,16,23-24H,2,5-6,9-10H2,1H3
InChIKeyVNACTAWLPXELFC-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.87
Rot. Bonds3

About [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

[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 (PubChem CID 91763529) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91763529
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name[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
SMILESCc1nc2cc(C(=O)N3CCCn4nc(C(O)CO)cc4C3)ccc2s1
InChIInChI=1S/C18H20N4O3S/c1-11-19-15-7-12(3-4-17(15)26-11)18(25)21-5-2-6-22-13(9-21)8-14(20-22)16(24)10-23/h3-4,7-8,16,23-24H,2,5-6,9-10H2,1H3
InChIKeyVNACTAWLPXELFC-UHFFFAOYSA-N
XLogP1.87
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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
[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
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
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 90649724
[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
4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
CID 99974530
[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-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 90654028
(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
4-[2-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 99971845

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc2cc(C(=O)N3CCCn4nc(C(O)CO)cc4C3)ccc2s1.
What is the InChIKey of [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?
The InChIKey is VNACTAWLPXELFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-19-15-7-12(3-4-17(15)26-11)18(25)21-5-2-6-22-13(9-21)8-14(20-22)16(24)10-23/h3-4,7-8,16,23-24H,2,5-6,9-10H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 372.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).