1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

C24H31N3O2S — CID 9225949

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3O2S/c28-22(14-23-10-17-9-18(11-23)13-24(29,12-17)16-23)27-7-5-26(6-8-27)15-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18,29H,5-16H2/t17-,18+,23?,24?
InChIKeyBWRPNLHEVSPFLA-ISVJADKWSA-N
MW425.60 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 9225949) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
PubChem CID9225949
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C24H31N3O2S/c28-22(14-23-10-17-9-18(11-23)13-24(29,12-17)16-23)27-7-5-26(6-8-27)15-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18,29H,5-16H2/t17-,18+,23?,24?
InChIKeyBWRPNLHEVSPFLA-ISVJADKWSA-N
XLogP3.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9152782
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (CID 9225949) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The InChIKey is BWRPNLHEVSPFLA-ISVJADKWSA-N. The full InChI is InChI=1S/C24H31N3O2S/c28-22(14-23-10-17-9-18(11-23)13-24(29,12-17)16-23)27-7-5-26(6-8-27)15-21-25-19-3-1-2-4-20(19)30-21/h1-4,17-18,29H,5-16H2/t17-,18+,23?,24?.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 425.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 9225949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).