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

C24H24FN3OS — CID 10136996

IUPAC5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1
InChIInChI=1S/C24H24FN3OS/c1-16-27-23-14-19(4-6-24(23)30-16)29-12-2-9-28-10-7-17(8-11-28)21-15-26-22-5-3-18(25)13-20(21)22/h3-7,13-15,26H,2,8-12H2,1H3
InChIKeyCTRIIJMPWOKOJX-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.78
Rot. Bonds6

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

5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole (PubChem CID 10136996) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
PubChem CID10136996
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1
InChIInChI=1S/C24H24FN3OS/c1-16-27-23-14-19(4-6-24(23)30-16)29-12-2-9-28-10-7-17(8-11-28)21-15-26-22-5-3-18(25)13-20(21)22/h3-7,13-15,26H,2,8-12H2,1H3
InChIKeyCTRIIJMPWOKOJX-UHFFFAOYSA-N
XLogP5.78
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.78
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-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole (CID 10136996) is 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1.
What is the InChIKey of 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is CTRIIJMPWOKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3OS/c1-16-27-23-14-19(4-6-24(23)30-16)29-12-2-9-28-10-7-17(8-11-28)21-15-26-22-5-3-18(25)13-20(21)22/h3-7,13-15,26H,2,8-12H2,1H3.
What are the key properties of 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole?
5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 421.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 10136996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).