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

C14H16ClN3OS — CID 66706927

IUPAC5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C14H16ClN3OS/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
InChIKeyVTQBEUAHGILHLJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.01
Rot. Bonds3

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

5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 66706927) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 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.

Molecular Properties

Compound Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID66706927
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1
InChIInChI=1S/C14H16ClN3OS/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
InChIKeyVTQBEUAHGILHLJ-UHFFFAOYSA-N
XLogP3.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 57656110
CID 57656110
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CID 66706502
CID 66706502
CID 66706503
CID 66706503
CID 66706574
CID 66706574
CID 66706575
CID 66706575
CID 66706926
CID 66706926
CID 66707242
CID 66707242
CID 66707243
CID 66707243
CID 66707312
CID 66707312
CID 66707329
CID 66707329
CID 120866006
CID 120866006

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?
The IUPAC name of 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (CID 66706927) is 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-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-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(CSc2c(Cl)ccc3c2CCNCC3)n1.
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?
The InChIKey is VTQBEUAHGILHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/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.
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?
5-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 309.82 g/mol, XLogP of 3.01, 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 is sourced from PubChem (CID 66706927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).