2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C19H23N3O2S — CID 45167324

IUPAC2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2c(C)nc3sccn23)Cc2cc(OC)ccc2O1
InChIInChI=1S/C19H23N3O2S/c1-4-15-11-21(10-14-9-16(23-3)5-6-18(14)24-15)12-17-13(2)20-19-22(17)7-8-25-19/h5-9,15H,4,10-12H2,1-3H3
InChIKeyIOZPBRCYQUKSGF-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.89
Rot. Bonds4

About 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45167324) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45167324
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCC1CN(Cc2c(C)nc3sccn23)Cc2cc(OC)ccc2O1
InChIInChI=1S/C19H23N3O2S/c1-4-15-11-21(10-14-9-16(23-3)5-6-18(14)24-15)12-17-13(2)20-19-22(17)7-8-25-19/h5-9,15H,4,10-12H2,1-3H3
InChIKeyIOZPBRCYQUKSGF-UHFFFAOYSA-N
XLogP3.89
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45167324) is 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCC1CN(Cc2c(C)nc3sccn23)Cc2cc(OC)ccc2O1.
What is the InChIKey of 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IOZPBRCYQUKSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-15-11-21(10-14-9-16(23-3)5-6-18(14)24-15)12-17-13(2)20-19-22(17)7-8-25-19/h5-9,15H,4,10-12H2,1-3H3.
What are the key properties of 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 357.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methoxy-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).