4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine

C26H31N5O3S — CID 142522213

IUPAC4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCOCC4)nn3)sc2c1
InChIInChI=1S/C26H31N5O3S/c1-4-18-5-7-21-24(15-18)35-26(27-21)25(19-6-8-22(32-2)23(16-19)33-3)31-17-20(28-29-31)9-10-30-11-13-34-14-12-30/h5-8,15-17,25H,4,9-14H2,1-3H3
InChIKeyHBXXNRXKQQLWPY-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.98
Rot. Bonds9

About 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine

4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine (PubChem CID 142522213) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine
PubChem CID142522213
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCOCC4)nn3)sc2c1
InChIInChI=1S/C26H31N5O3S/c1-4-18-5-7-21-24(15-18)35-26(27-21)25(19-6-8-22(32-2)23(16-19)33-3)31-17-20(28-29-31)9-10-30-11-13-34-14-12-30/h5-8,15-17,25H,4,9-14H2,1-3H3
InChIKeyHBXXNRXKQQLWPY-UHFFFAOYSA-N
XLogP3.98
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine (CID 142522213) is 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine is CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCOCC4)nn3)sc2c1.
What is the InChIKey of 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine?
The InChIKey is HBXXNRXKQQLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-4-18-5-7-21-24(15-18)35-26(27-21)25(19-6-8-22(32-2)23(16-19)33-3)31-17-20(28-29-31)9-10-30-11-13-34-14-12-30/h5-8,15-17,25H,4,9-14H2,1-3H3.
What are the key properties of 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine?
4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine has a molecular weight of 493.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]morpholine is sourced from PubChem (CID 142522213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).