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

C19H17Cl2N3OS — CID 66707243

IUPAC3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3c(Cl)ccc4c3CCNCC4)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS/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
InChIKeyPIFGNAPLINERLI-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.02
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66707243) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 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.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66707243
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3c(Cl)ccc4c3CCNCC4)n2)cc1
InChIInChI=1S/C19H17Cl2N3OS/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
InChIKeyPIFGNAPLINERLI-UHFFFAOYSA-N
XLogP5.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-Chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 158275768
1-[2-[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylguanidine
CID 109597988
1-[2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-2-methylguanidine
CID 109598246
3-tert-butyl-5-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-1,2,4-oxadiazole
CID 57656110
3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 57656253
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride
CID 66706502
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 66706503
3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 66706574
3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66706575
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 66706926
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 66706927
3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 66707242

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?
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 (CID 66707243) is 3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole.
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?
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 is 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?
The InChIKey is PIFGNAPLINERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/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.
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?
3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 406.34 g/mol, XLogP of 5.02, 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 is sourced from PubChem (CID 66707243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).