5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine

C17H16N2O2S — CID 119042782

IUPAC5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESc1csc(-c2cnc(CN3CCCOc4ccccc43)o2)c1
InChIInChI=1S/C17H16N2O2S/c1-2-6-14-13(5-1)19(8-4-9-20-14)12-17-18-11-15(21-17)16-7-3-10-22-16/h1-3,5-7,10-11H,4,8-9,12H2
InChIKeyBKZCPWKTJMJTEW-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.19
Rot. Bonds3

About 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine

5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 119042782) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID119042782
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine
SMILESc1csc(-c2cnc(CN3CCCOc4ccccc43)o2)c1
InChIInChI=1S/C17H16N2O2S/c1-2-6-14-13(5-1)19(8-4-9-20-14)12-17-18-11-15(21-17)16-7-3-10-22-16/h1-3,5-7,10-11H,4,8-9,12H2
InChIKeyBKZCPWKTJMJTEW-UHFFFAOYSA-N
XLogP4.19
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine (CID 119042782) is 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is c1csc(-c2cnc(CN3CCCOc4ccccc43)o2)c1.
What is the InChIKey of 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is BKZCPWKTJMJTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-6-14-13(5-1)19(8-4-9-20-14)12-17-18-11-15(21-17)16-7-3-10-22-16/h1-3,5-7,10-11H,4,8-9,12H2.
What are the key properties of 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine?
5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 312.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 119042782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).