7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H22N2O2S — CID 84588988

IUPAC7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)C(NCCc1ncc(C)s1)CCCO2
InChIInChI=1S/C17H22N2O2S/c1-12-11-19-17(22-12)7-8-18-15-4-3-9-21-16-6-5-13(20-2)10-14(15)16/h5-6,10-11,15,18H,3-4,7-9H2,1-2H3
InChIKeyQSCGVVQWTAMJRX-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.51
Rot. Bonds5

About 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 84588988) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID84588988
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)C(NCCc1ncc(C)s1)CCCO2
InChIInChI=1S/C17H22N2O2S/c1-12-11-19-17(22-12)7-8-18-15-4-3-9-21-16-6-5-13(20-2)10-14(15)16/h5-6,10-11,15,18H,3-4,7-9H2,1-2H3
InChIKeyQSCGVVQWTAMJRX-UHFFFAOYSA-N
XLogP3.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 84588988) is 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1ccc2c(c1)C(NCCc1ncc(C)s1)CCCO2.
What is the InChIKey of 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QSCGVVQWTAMJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-11-19-17(22-12)7-8-18-15-4-3-9-21-16-6-5-13(20-2)10-14(15)16/h5-6,10-11,15,18H,3-4,7-9H2,1-2H3.
What are the key properties of 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 318.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 84588988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).