5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole

C21H21N5S — CID 154685704

IUPAC5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2cn(-c3cccnc3)nc2CC1
InChIInChI=1S/C21H21N5S/c1-15(16-4-5-21-20(11-16)23-14-27-21)25-9-6-17-13-26(24-19(17)7-10-25)18-3-2-8-22-12-18/h2-5,8,11-15H,6-7,9-10H2,1H3
InChIKeyQSVURSPBLZNTCG-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.04
Rot. Bonds3

About 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole

5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole (PubChem CID 154685704) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole
PubChem CID154685704
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2cn(-c3cccnc3)nc2CC1
InChIInChI=1S/C21H21N5S/c1-15(16-4-5-21-20(11-16)23-14-27-21)25-9-6-17-13-26(24-19(17)7-10-25)18-3-2-8-22-12-18/h2-5,8,11-15H,6-7,9-10H2,1H3
InChIKeyQSVURSPBLZNTCG-UHFFFAOYSA-N
XLogP4.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole with MolForge

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Related Compounds

5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146413102
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412558
N-[7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412660
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
CID 146412655
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
CID 154685591
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 146412779
N-[7-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]cyclopropanesulfonamide
CID 146412611

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole (CID 154685704) is 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2cn(-c3cccnc3)nc2CC1.
What is the InChIKey of 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
The InChIKey is QSVURSPBLZNTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-15(16-4-5-21-20(11-16)23-14-27-21)25-9-6-17-13-26(24-19(17)7-10-25)18-3-2-8-22-12-18/h2-5,8,11-15H,6-7,9-10H2,1H3.
What are the key properties of 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole?
5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole has a molecular weight of 375.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-pyridin-3-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethyl]-1,3-benzothiazole is sourced from PubChem (CID 154685704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).