9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

C14H17ClN2OS — CID 68580318

IUPAC9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCc1nc(C)c(-c2cccc3c2OCCNC3)s1.Cl
InChIInChI=1S/C14H16N2OS.ClH/c1-9-14(18-10(2)16-9)12-5-3-4-11-8-15-6-7-17-13(11)12;/h3-5,15H,6-8H2,1-2H3;1H
InChIKeyWNBJLVIKVJSXTL-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.33
Rot. Bonds1

About 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 68580318) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID68580318
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCc1nc(C)c(-c2cccc3c2OCCNC3)s1.Cl
InChIInChI=1S/C14H16N2OS.ClH/c1-9-14(18-10(2)16-9)12-5-3-4-11-8-15-6-7-17-13(11)12;/h3-5,15H,6-8H2,1-2H3;1H
InChIKeyWNBJLVIKVJSXTL-UHFFFAOYSA-N
XLogP3.33
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 68580318) is 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is Cc1nc(C)c(-c2cccc3c2OCCNC3)s1.Cl.
What is the InChIKey of 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is WNBJLVIKVJSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS.ClH/c1-9-14(18-10(2)16-9)12-5-3-4-11-8-15-6-7-17-13(11)12;/h3-5,15H,6-8H2,1-2H3;1H.
What are the key properties of 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 296.82 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethyl-1,3-thiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 68580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).