5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole

C26H28FN3OS — CID 10114773

IUPAC5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCCCN3CC=C(c4c[nH]c5cccc(F)c45)CC3)ccc2s1
InChIInChI=1S/C26H28FN3OS/c1-18-29-24-16-20(8-9-25(24)32-18)31-15-4-2-3-12-30-13-10-19(11-14-30)21-17-28-23-7-5-6-22(27)26(21)23/h5-10,16-17,28H,2-4,11-15H2,1H3
InChIKeyYXWAWXFNVZSEFG-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.56
Rot. Bonds8

About 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole

5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole (PubChem CID 10114773) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
PubChem CID10114773
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCCCN3CC=C(c4c[nH]c5cccc(F)c45)CC3)ccc2s1
InChIInChI=1S/C26H28FN3OS/c1-18-29-24-16-20(8-9-25(24)32-18)31-15-4-2-3-12-30-13-10-19(11-14-30)21-17-28-23-7-5-6-22(27)26(21)23/h5-10,16-17,28H,2-4,11-15H2,1H3
InChIKeyYXWAWXFNVZSEFG-UHFFFAOYSA-N
XLogP6.56
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.56
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 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole (CID 10114773) is 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCCCCCN3CC=C(c4c[nH]c5cccc(F)c45)CC3)ccc2s1.
What is the InChIKey of 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is YXWAWXFNVZSEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c1-18-29-24-16-20(8-9-25(24)32-18)31-15-4-2-3-12-30-13-10-19(11-14-30)21-17-28-23-7-5-6-22(27)26(21)23/h5-10,16-17,28H,2-4,11-15H2,1H3.
What are the key properties of 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole?
5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 449.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 10114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).