6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole

C26H28FN3OS — CID 67867612

IUPAC6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole
SMILESCc1nc(-c2ccc(CCCCN3CCC(c4onc5cc(F)ccc45)CC3)cc2)cs1
InChIInChI=1S/C26H28FN3OS/c1-18-28-25(17-32-18)20-7-5-19(6-8-20)4-2-3-13-30-14-11-21(12-15-30)26-23-10-9-22(27)16-24(23)29-31-26/h5-10,16-17,21H,2-4,11-15H2,1H3
InChIKeyPCGZKRLUUIGBFO-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.60
Rot. Bonds7

About 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole

6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole (PubChem CID 67867612) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole
PubChem CID67867612
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole
SMILESCc1nc(-c2ccc(CCCCN3CCC(c4onc5cc(F)ccc45)CC3)cc2)cs1
InChIInChI=1S/C26H28FN3OS/c1-18-28-25(17-32-18)20-7-5-19(6-8-20)4-2-3-13-30-14-11-21(12-15-30)26-23-10-9-22(27)16-24(23)29-31-26/h5-10,16-17,21H,2-4,11-15H2,1H3
InChIKeyPCGZKRLUUIGBFO-UHFFFAOYSA-N
XLogP6.60
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole (CID 67867612) is 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole is Cc1nc(-c2ccc(CCCCN3CCC(c4onc5cc(F)ccc45)CC3)cc2)cs1.
What is the InChIKey of 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole?
The InChIKey is PCGZKRLUUIGBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c1-18-28-25(17-32-18)20-7-5-19(6-8-20)4-2-3-13-30-14-11-21(12-15-30)26-23-10-9-22(27)16-24(23)29-31-26/h5-10,16-17,21H,2-4,11-15H2,1H3.
What are the key properties of 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole?
6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole has a molecular weight of 449.60 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-2,1-benzoxazole is sourced from PubChem (CID 67867612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).