3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

C19H18Cl3N3OS — CID 66707242

IUPAC3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(-c2noc(CSc3c(Cl)ccc4c3CCNCC4)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS.ClH/c20-14-4-1-13(2-5-14)19-23-17(25-24-19)11-26-18-15-8-10-22-9-7-12(15)3-6-16(18)21;/h1-6,22H,7-11H2;1H
InChIKeyUMXRFKHUEFHRHZ-UHFFFAOYSA-N
MW442.80 g/mol
LogP5.45
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride

3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 66707242) has the molecular formula C19H18Cl3N3OS and a molecular weight of 442.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID66707242
Molecular FormulaC19H18Cl3N3OS
Molecular Weight442.80 g/mol
Exact Mass441.02
IUPAC Name3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccc(-c2noc(CSc3c(Cl)ccc4c3CCNCC4)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS.ClH/c20-14-4-1-13(2-5-14)19-23-17(25-24-19)11-26-18-15-8-10-22-9-7-12(15)3-6-16(18)21;/h1-6,22H,7-11H2;1H
InChIKeyUMXRFKHUEFHRHZ-UHFFFAOYSA-N
XLogP5.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (CID 66707242) is 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is Cl.Clc1ccc(-c2noc(CSc3c(Cl)ccc4c3CCNCC4)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UMXRFKHUEFHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS.ClH/c20-14-4-1-13(2-5-14)19-23-17(25-24-19)11-26-18-15-8-10-22-9-7-12(15)3-6-16(18)21;/h1-6,22H,7-11H2;1H.
What are the key properties of 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 442.80 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66707242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).