7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine

C15H17ClN2OS — CID 171386237

IUPAC7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(CCN2CCOc3ccc(Cl)cc3C2)cs1
InChIInChI=1S/C15H17ClN2OS/c1-11-17-14(10-20-11)4-5-18-6-7-19-15-3-2-13(16)8-12(15)9-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyFJJFHUWJQKXNLU-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.54
Rot. Bonds3

About 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 171386237) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID171386237
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc(CCN2CCOc3ccc(Cl)cc3C2)cs1
InChIInChI=1S/C15H17ClN2OS/c1-11-17-14(10-20-11)4-5-18-6-7-19-15-3-2-13(16)8-12(15)9-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyFJJFHUWJQKXNLU-UHFFFAOYSA-N
XLogP3.54
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 171386237) is 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc(CCN2CCOc3ccc(Cl)cc3C2)cs1.
What is the InChIKey of 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FJJFHUWJQKXNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-11-17-14(10-20-11)4-5-18-6-7-19-15-3-2-13(16)8-12(15)9-18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 308.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 171386237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).