N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide

C18H22N2O2S — CID 2727903

IUPACN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C18H22N2O2S/c1-3-4-5-6-16(21)19-18-20-17-14-9-8-13(22-2)11-12(14)7-10-15(17)23-18/h8-9,11H,3-7,10H2,1-2H3,(H,19,20,21)
InChIKeyWUIQZACHAGLCKW-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.44
Rot. Bonds6

About N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide

N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide (PubChem CID 2727903) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide
PubChem CID2727903
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)CCc1cc(OC)ccc1-2
InChIInChI=1S/C18H22N2O2S/c1-3-4-5-6-16(21)19-18-20-17-14-9-8-13(22-2)11-12(14)7-10-15(17)23-18/h8-9,11H,3-7,10H2,1-2H3,(H,19,20,21)
InChIKeyWUIQZACHAGLCKW-UHFFFAOYSA-N
XLogP4.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide?
The IUPAC name of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide (CID 2727903) is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide.
What is the SMILES notation for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide?
The canonical SMILES for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide is CCCCCC(=O)Nc1nc2c(s1)CCc1cc(OC)ccc1-2.
What is the InChIKey of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide?
The InChIKey is WUIQZACHAGLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-4-5-6-16(21)19-18-20-17-14-9-8-13(22-2)11-12(14)7-10-15(17)23-18/h8-9,11H,3-7,10H2,1-2H3,(H,19,20,21).
What are the key properties of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide?
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide has a molecular weight of 330.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 2727903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).