5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole

C23H24N4S — CID 146412753

IUPAC5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(-c3cnn(C)c3)cc2CC1
InChIInChI=1S/C23H24N4S/c1-16(18-5-6-23-22(12-18)24-15-28-23)27-9-7-17-3-4-19(11-20(17)8-10-27)21-13-25-26(2)14-21/h3-6,11-16H,7-10H2,1-2H3
InChIKeyBDZMNZWMTUHJLW-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.86
Rot. Bonds3

About 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole

5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (PubChem CID 146412753) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
PubChem CID146412753
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole
SMILESCC(c1ccc2scnc2c1)N1CCc2ccc(-c3cnn(C)c3)cc2CC1
InChIInChI=1S/C23H24N4S/c1-16(18-5-6-23-22(12-18)24-15-28-23)27-9-7-17-3-4-19(11-20(17)8-10-27)21-13-25-26(2)14-21/h3-6,11-16H,7-10H2,1-2H3
InChIKeyBDZMNZWMTUHJLW-UHFFFAOYSA-N
XLogP4.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The IUPAC name of 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole (CID 146412753) is 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The canonical SMILES for 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is CC(c1ccc2scnc2c1)N1CCc2ccc(-c3cnn(C)c3)cc2CC1.
What is the InChIKey of 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
The InChIKey is BDZMNZWMTUHJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4S/c1-16(18-5-6-23-22(12-18)24-15-28-23)27-9-7-17-3-4-19(11-20(17)8-10-27)21-13-25-26(2)14-21/h3-6,11-16H,7-10H2,1-2H3.
What are the key properties of 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole?
5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole has a molecular weight of 388.54 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-(1-methylpyrazol-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 146412753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).