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

C14H17Cl2N3OS — CID 66706926

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride
SMILESCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C14H16ClN3OS.ClH/c1-9-17-13(19-18-9)8-20-14-11-5-7-16-6-4-10(11)2-3-12(14)15;/h2-3,16H,4-8H2,1H3;1H
InChIKeyCERPUWKFLNIYDL-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.43
Rot. Bonds3

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

5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 66706926) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride
PubChem CID66706926
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride
SMILESCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C14H16ClN3OS.ClH/c1-9-17-13(19-18-9)8-20-14-11-5-7-16-6-4-10(11)2-3-12(14)15;/h2-3,16H,4-8H2,1H3;1H
InChIKeyCERPUWKFLNIYDL-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride (CID 66706926) is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride is Cc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl.
What is the InChIKey of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is CERPUWKFLNIYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS.ClH/c1-9-17-13(19-18-9)8-20-14-11-5-7-16-6-4-10(11)2-3-12(14)15;/h2-3,16H,4-8H2,1H3;1H.
What are the key properties of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride?
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 346.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66706926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).