methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate

C15H16N2O2S — CID 80572955

IUPACmethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3ccccc3CC2)s1
InChIInChI=1S/C15H16N2O2S/c1-19-14(18)13-10-16-15(20-13)17-8-6-11-4-2-3-5-12(11)7-9-17/h2-5,10H,6-9H2,1H3
InChIKeyKSTARWOJEKKPDL-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.53
Rot. Bonds2

About methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate

methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate (PubChem CID 80572955) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
PubChem CID80572955
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3ccccc3CC2)s1
InChIInChI=1S/C15H16N2O2S/c1-19-14(18)13-10-16-15(20-13)17-8-6-11-4-2-3-5-12(11)7-9-17/h2-5,10H,6-9H2,1H3
InChIKeyKSTARWOJEKKPDL-UHFFFAOYSA-N
XLogP2.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate (CID 80572955) is methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCc3ccccc3CC2)s1.
What is the InChIKey of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is KSTARWOJEKKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-14(18)13-10-16-15(20-13)17-8-6-11-4-2-3-5-12(11)7-9-17/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).