5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine

C22H28FN3OS2 — CID 19372934

IUPAC5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine
SMILESNc1ccc(SCCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C22H28FN3OS2/c23-17-5-6-18-19(15-17)27-25-22(18)16-9-12-26(13-10-16)11-3-1-2-4-14-28-21-8-7-20(24)29-21/h5-8,15-16H,1-4,9-14,24H2
InChIKeyOANYKFKCJBDEMM-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.14
Rot. Bonds9

About 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine

5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine (PubChem CID 19372934) has the molecular formula C22H28FN3OS2 and a molecular weight of 433.62 g/mol. Its IUPAC name is 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine.

Molecular Properties

Compound Name5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine
PubChem CID19372934
Molecular FormulaC22H28FN3OS2
Molecular Weight433.62 g/mol
Exact Mass433.17
IUPAC Name5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine
SMILESNc1ccc(SCCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C22H28FN3OS2/c23-17-5-6-18-19(15-17)27-25-22(18)16-9-12-26(13-10-16)11-3-1-2-4-14-28-21-8-7-20(24)29-21/h5-8,15-16H,1-4,9-14,24H2
InChIKeyOANYKFKCJBDEMM-UHFFFAOYSA-N
XLogP6.14
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine with MolForge

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Related Compounds

6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
6-fluoro-3-[1-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 54767290
6-fluoro-3-[1-(4-indazol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322818
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91033130
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-(1H-indol-6-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 44628247
5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophene-2-carboxamide;hydrate
CID 67783444

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine?
The IUPAC name of 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine (CID 19372934) is 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine.
What is the SMILES notation for 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine?
The canonical SMILES for 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine is Nc1ccc(SCCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1.
What is the InChIKey of 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine?
The InChIKey is OANYKFKCJBDEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS2/c23-17-5-6-18-19(15-17)27-25-22(18)16-9-12-26(13-10-16)11-3-1-2-4-14-28-21-8-7-20(24)29-21/h5-8,15-16H,1-4,9-14,24H2.
What are the key properties of 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine?
5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine has a molecular weight of 433.62 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]hexylsulfanyl]thiophen-2-amine is sourced from PubChem (CID 19372934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).