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

C17H23Cl2N3OS — CID 66706574

IUPAC3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C17H22ClN3OS.ClH/c1-17(2,3)16-20-14(22-21-16)10-23-15-12-7-9-19-8-6-11(12)4-5-13(15)18;/h4-5,19H,6-10H2,1-3H3;1H
InChIKeyDGTLWTLNWDHKMA-UHFFFAOYSA-N
MW388.36 g/mol
LogP4.42
Rot. Bonds3

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

3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 66706574) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID66706574
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl
InChIInChI=1S/C17H22ClN3OS.ClH/c1-17(2,3)16-20-14(22-21-16)10-23-15-12-7-9-19-8-6-11(12)4-5-13(15)18;/h4-5,19H,6-10H2,1-3H3;1H
InChIKeyDGTLWTLNWDHKMA-UHFFFAOYSA-N
XLogP4.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride (CID 66706574) is 3-tert-butyl-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-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is CC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.Cl.
What is the InChIKey of 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is DGTLWTLNWDHKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS.ClH/c1-17(2,3)16-20-14(22-21-16)10-23-15-12-7-9-19-8-6-11(12)4-5-13(15)18;/h4-5,19H,6-10H2,1-3H3;1H.
What are the key properties of 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride?
3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 388.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 66706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).