4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole

C15H18N2OS — CID 106926026

IUPAC4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole
SMILESCc1nc(SC2CCc3ccccc3NC2)oc1C
InChIInChI=1S/C15H18N2OS/c1-10-11(2)18-15(17-10)19-13-8-7-12-5-3-4-6-14(12)16-9-13/h3-6,13,16H,7-9H2,1-2H3
InChIKeyVRCYKSLDVADDMA-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.81
Rot. Bonds2

About 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole

4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole (PubChem CID 106926026) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole
PubChem CID106926026
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole
SMILESCc1nc(SC2CCc3ccccc3NC2)oc1C
InChIInChI=1S/C15H18N2OS/c1-10-11(2)18-15(17-10)19-13-8-7-12-5-3-4-6-14(12)16-9-13/h3-6,13,16H,7-9H2,1-2H3
InChIKeyVRCYKSLDVADDMA-UHFFFAOYSA-N
XLogP3.81
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole (CID 106926026) is 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole is Cc1nc(SC2CCc3ccccc3NC2)oc1C.
What is the InChIKey of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole?
The InChIKey is VRCYKSLDVADDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10-11(2)18-15(17-10)19-13-8-7-12-5-3-4-6-14(12)16-9-13/h3-6,13,16H,7-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole?
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole has a molecular weight of 274.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 106926026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).