3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride

C19H27Cl2N3OS — CID 66707312

IUPAC3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc(CCCSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C19H26ClN3OS.ClH/c1-19(2,3)18-22-16(24-23-18)5-4-12-25-17-14-9-11-21-10-8-13(14)6-7-15(17)20;/h6-7,21H,4-5,8-12H2,1-3H3;1H
InChIKeyIHOYWXOLFVQWML-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.86
Rot. Bonds5

About 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride

3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 66707312) has the molecular formula C19H27Cl2N3OS and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID66707312
Molecular FormulaC19H27Cl2N3OS
Molecular Weight416.42 g/mol
Exact Mass415.13
IUPAC Name3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc(CCCSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C19H26ClN3OS.ClH/c1-19(2,3)18-22-16(24-23-18)5-4-12-25-17-14-9-11-21-10-8-13(14)6-7-15(17)20;/h6-7,21H,4-5,8-12H2,1-3H3;1H
InChIKeyIHOYWXOLFVQWML-UHFFFAOYSA-N
XLogP4.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride (CID 66707312) is 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride is CC(C)(C)c1noc(CCCSc2c(Cl)ccc3c2CCNCC3)n1.Cl.
What is the InChIKey of 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is IHOYWXOLFVQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3OS.ClH/c1-19(2,3)18-22-16(24-23-18)5-4-12-25-17-14-9-11-21-10-8-13(14)6-7-15(17)20;/h6-7,21H,4-5,8-12H2,1-3H3;1H.
What are the key properties of 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride?
3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 416.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66707312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).