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

C25H26FN3OS — CID 10137867

IUPAC5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1
InChIInChI=1S/C25H26FN3OS/c1-17-28-24-15-20(5-7-25(24)31-17)30-13-3-2-10-29-11-8-18(9-12-29)22-16-27-23-6-4-19(26)14-21(22)23/h4-8,14-16,27H,2-3,9-13H2,1H3
InChIKeyKFVUSCGZJUHEHV-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.17
Rot. Bonds7

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

5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole (PubChem CID 10137867) has the molecular formula C25H26FN3OS and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
PubChem CID10137867
Molecular FormulaC25H26FN3OS
Molecular Weight435.57 g/mol
Exact Mass435.18
IUPAC Name5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
SMILESCc1nc2cc(OCCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1
InChIInChI=1S/C25H26FN3OS/c1-17-28-24-15-20(5-7-25(24)31-17)30-13-3-2-10-29-11-8-18(9-12-29)22-16-27-23-6-4-19(26)14-21(22)23/h4-8,14-16,27H,2-3,9-13H2,1H3
InChIKeyKFVUSCGZJUHEHV-UHFFFAOYSA-N
XLogP6.17
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.17
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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Related Compounds

3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
CID 10202848
5-[5-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]pentoxy]-2-methyl-1,3-benzothiazole
CID 10182471
5-[3-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]propoxy]-2-methyl-1,3-benzothiazole
CID 10180659
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
(2R)-1-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 69425125
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
5-fluoro-3-[1-(4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086924
6-fluoro-3-[1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 18323653
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113086866

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole (CID 10137867) is 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole is Cc1nc2cc(OCCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)ccc2s1.
What is the InChIKey of 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is KFVUSCGZJUHEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3OS/c1-17-28-24-15-20(5-7-25(24)31-17)30-13-3-2-10-29-11-8-18(9-12-29)22-16-27-23-6-4-19(26)14-21(22)23/h4-8,14-16,27H,2-3,9-13H2,1H3.
What are the key properties of 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 435.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 10137867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).