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

C17H22ClN3OS — CID 66706575

IUPAC3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C17H22ClN3OS/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
InChIKeyIWTONUULLKXOEF-UHFFFAOYSA-N
MW351.90 g/mol
LogP4.00
Rot. Bonds3

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

3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66706575) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 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.

Molecular Properties

Compound Name3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66706575
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C17H22ClN3OS/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
InChIKeyIWTONUULLKXOEF-UHFFFAOYSA-N
XLogP4.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 66706575) is 3-tert-butyl-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-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole?
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 is CC(C)(C)c1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.
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?
The InChIKey is IWTONUULLKXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/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.
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?
3-tert-butyl-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 351.90 g/mol, XLogP of 4.00, 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 is sourced from PubChem (CID 66706575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).