1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine

C22H24FN3OS — CID 67883380

IUPAC1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine
SMILESCC(N)(C1CCN(c2nc3ccccc3s2)CC1)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C22H24FN3OS/c1-22(24,20-13-14-12-16(23)6-7-18(14)27-20)15-8-10-26(11-9-15)21-25-17-4-2-3-5-19(17)28-21/h2-7,12,15,20H,8-11,13,24H2,1H3
InChIKeyMBXBBDTYLMCETC-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.37
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine (PubChem CID 67883380) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine
PubChem CID67883380
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine
SMILESCC(N)(C1CCN(c2nc3ccccc3s2)CC1)C1Cc2cc(F)ccc2O1
InChIInChI=1S/C22H24FN3OS/c1-22(24,20-13-14-12-16(23)6-7-18(14)27-20)15-8-10-26(11-9-15)21-25-17-4-2-3-5-19(17)28-21/h2-7,12,15,20H,8-11,13,24H2,1H3
InChIKeyMBXBBDTYLMCETC-UHFFFAOYSA-N
XLogP4.37
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(7-propan-2-yl-2,3-dihydro-1-benzofuran-2-yl)ethanamine
CID 67883118
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine;dihydrochloride
CID 19749572
2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3-benzothiazole
CID 56671917
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylmorpholine-4-carboxamide
CID 172881655
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-[1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperidin-4-yl]propan-2-ol
CID 172893504
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
N-[1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 67887697
2-cyclopropyl-5-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,4-oxadiazole
CID 155975029

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine (CID 67883380) is 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine is CC(N)(C1CCN(c2nc3ccccc3s2)CC1)C1Cc2cc(F)ccc2O1.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
The InChIKey is MBXBBDTYLMCETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-22(24,20-13-14-12-16(23)6-7-18(14)27-20)15-8-10-26(11-9-15)21-25-17-4-2-3-5-19(17)28-21/h2-7,12,15,20H,8-11,13,24H2,1H3.
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine?
1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine has a molecular weight of 397.52 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethanamine is sourced from PubChem (CID 67883380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).