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

C16H20ClN3OS — CID 66706503

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C16H20ClN3OS/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
InChIKeyYSTYEABXHRMPAB-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.66
Rot. Bonds5

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

5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 66706503) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 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.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID66706503
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C16H20ClN3OS/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
InChIKeyYSTYEABXHRMPAB-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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
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
3-(4-chlorophenyl)-5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66707243
6-[3-(3-tert-Butyl-[1,2,4]oxadiazol-5-yl)-propylthio]-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine Hydrochloride
CID 66707312
7-Chloro-6-([1,2,4]-oxadiazol-3-ylmethylthio)-2,3,4,5-tetrahydro-1H-benzo[d]azepine Hydrochloride
CID 66707329
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]acetamide
CID 72110839

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?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole (CID 66706503) is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole.
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?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.
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?
The InChIKey is YSTYEABXHRMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/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.
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?
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 337.88 g/mol, XLogP of 3.66, 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 is sourced from PubChem (CID 66706503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).