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

C16H21Cl2N3OS — CID 66706502

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride
SMILESCCCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-2-3-14-19-15(21-20-14)10-22-16-12-7-9-18-8-6-11(12)4-5-13(16)17;/h4-5,18H,2-3,6-10H2,1H3;1H
InChIKeyVYBRWNSDGKPAFI-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.08
Rot. Bonds5

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

5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 66706502) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride
PubChem CID66706502
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride
SMILESCCCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C16H20ClN3OS.ClH/c1-2-3-14-19-15(21-20-14)10-22-16-12-7-9-18-8-6-11(12)4-5-13(16)17;/h4-5,18H,2-3,6-10H2,1H3;1H
InChIKeyVYBRWNSDGKPAFI-UHFFFAOYSA-N
XLogP4.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.08
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-propyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride (CID 66706502) is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-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-propyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride is CCCc1noc(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-propyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VYBRWNSDGKPAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS.ClH/c1-2-3-14-19-15(21-20-14)10-22-16-12-7-9-18-8-6-11(12)4-5-13(16)17;/h4-5,18H,2-3,6-10H2,1H3;1H.
What are the key properties of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride?
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 374.34 g/mol, XLogP of 4.08, 5 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-propyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66706502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).