[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C15H15ClN4OS — CID 91793265

IUPAC[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H15ClN4OS/c16-10-2-3-13-14(6-10)22-15(17-13)19-4-1-5-20-12(8-19)7-11(9-21)18-20/h2-3,6-7,21H,1,4-5,8-9H2
InChIKeyJUMLBRCXVHKGEE-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.05
Rot. Bonds2

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

[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91793265) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91793265
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2
InChIInChI=1S/C15H15ClN4OS/c16-10-2-3-13-14(6-10)22-15(17-13)19-4-1-5-20-12(8-19)7-11(9-21)18-20/h2-3,6-7,21H,1,4-5,8-9H2
InChIKeyJUMLBRCXVHKGEE-UHFFFAOYSA-N
XLogP3.05
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
CID 91796771
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
6-chloro-2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole
CID 166603229
6-chloro-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081569
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716

Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91793265) is [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is OCc1cc2n(n1)CCCN(c1nc3ccc(Cl)cc3s1)C2.
What is the InChIKey of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is JUMLBRCXVHKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c16-10-2-3-13-14(6-10)22-15(17-13)19-4-1-5-20-12(8-19)7-11(9-21)18-20/h2-3,6-7,21H,1,4-5,8-9H2.
What are the key properties of [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 334.83 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-1,3-benzothiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91793265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).