2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole

C21H24FN3OS — CID 146171943

IUPAC2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
SMILESFCCCCOC1CCN(c2ccc(-c3nc4ccccc4s3)cn2)CC1
InChIInChI=1S/C21H24FN3OS/c22-11-3-4-14-26-17-9-12-25(13-10-17)20-8-7-16(15-23-20)21-24-18-5-1-2-6-19(18)27-21/h1-2,5-8,15,17H,3-4,9-14H2
InChIKeyVSVUPFUMDKADRG-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.09
Rot. Bonds7

About 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole

2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole (PubChem CID 146171943) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
PubChem CID146171943
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
SMILESFCCCCOC1CCN(c2ccc(-c3nc4ccccc4s3)cn2)CC1
InChIInChI=1S/C21H24FN3OS/c22-11-3-4-14-26-17-9-12-25(13-10-17)20-8-7-16(15-23-20)21-24-18-5-1-2-6-19(18)27-21/h1-2,5-8,15,17H,3-4,9-14H2
InChIKeyVSVUPFUMDKADRG-UHFFFAOYSA-N
XLogP5.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-quinoxalin-2-ylpiperidin-4-yl)oxypropan-1-amine
CID 79737038
[1-[5-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol;2-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]-1,3-benzothiazol-6-ol
CID 146172104
1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 167985106
2-(1-quinoxalin-2-ylpiperidin-4-yl)oxyethanamine
CID 82692840
2-[1-[5-(1-benzothiophen-2-yl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 146172074
2-[6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
CID 146420544
1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
CID 143516856
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
2-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]oxyethanamine
CID 107875698
2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxyethanamine
CID 82692276
1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595362
5-(3-fluoropropyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 167073577

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole (CID 146171943) is 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole is FCCCCOC1CCN(c2ccc(-c3nc4ccccc4s3)cn2)CC1.
What is the InChIKey of 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is VSVUPFUMDKADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-11-3-4-14-26-17-9-12-25(13-10-17)20-8-7-16(15-23-20)21-24-18-5-1-2-6-19(18)27-21/h1-2,5-8,15,17H,3-4,9-14H2.
What are the key properties of 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole?
2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 385.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 146171943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).