4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine

C22H21FN4OS — CID 158988056

IUPAC4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESFc1ccc2[nH]c3c(c2c1)CCN(c1ccc2sc(N4CCOCC4)nc2c1)C3
InChIInChI=1S/C22H21FN4OS/c23-14-1-3-18-17(11-14)16-5-6-27(13-20(16)24-18)15-2-4-21-19(12-15)25-22(29-21)26-7-9-28-10-8-26/h1-4,11-12,24H,5-10,13H2
InChIKeySQOLKXOORPHMGV-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.32
Rot. Bonds2

About 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine

4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine (PubChem CID 158988056) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine
PubChem CID158988056
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine
SMILESFc1ccc2[nH]c3c(c2c1)CCN(c1ccc2sc(N4CCOCC4)nc2c1)C3
InChIInChI=1S/C22H21FN4OS/c23-14-1-3-18-17(11-14)16-5-6-27(13-20(16)24-18)15-2-4-21-19(12-15)25-22(29-21)26-7-9-28-10-8-26/h1-4,11-12,24H,5-10,13H2
InChIKeySQOLKXOORPHMGV-UHFFFAOYSA-N
XLogP4.32
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine (CID 158988056) is 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine is Fc1ccc2[nH]c3c(c2c1)CCN(c1ccc2sc(N4CCOCC4)nc2c1)C3.
What is the InChIKey of 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is SQOLKXOORPHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c23-14-1-3-18-17(11-14)16-5-6-27(13-20(16)24-18)15-2-4-21-19(12-15)25-22(29-21)26-7-9-28-10-8-26/h1-4,11-12,24H,5-10,13H2.
What are the key properties of 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine?
4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 408.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 158988056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).