(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one

C24H32N4O2S — CID 10575121

IUPAC(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H32N4O2S/c29-23-20-16-7-8-17(15-16)21(20)24(30)28(23)10-4-3-9-26-11-13-27(14-12-26)22-18-5-1-2-6-19(18)31-25-22/h1-2,5-6,16-17,20-21,23,29H,3-4,7-15H2/t16-,17+,20+,21-,23?/m1/s1
InChIKeySINMMDOAXNEQGA-SUMWLKOHSA-N
MW440.61 g/mol
LogP3.02
Rot. Bonds6

About (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one

(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 10575121) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one
PubChem CID10575121
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C24H32N4O2S/c29-23-20-16-7-8-17(15-16)21(20)24(30)28(23)10-4-3-9-26-11-13-27(14-12-26)22-18-5-1-2-6-19(18)31-25-22/h1-2,5-6,16-17,20-21,23,29H,3-4,7-15H2/t16-,17+,20+,21-,23?/m1/s1
InChIKeySINMMDOAXNEQGA-SUMWLKOHSA-N
XLogP3.02
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one with MolForge

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Related Compounds

4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxybutyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10389268
(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 140565620
(3aR,4S,7R,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 10599242
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;ethene
CID 159864004
(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pentyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11797924
(3aR,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7a-hydroxy-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
CID 102254147
4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 67446128
(1S,2S,6R,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2R,6S,7R,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;dihydrochloride
CID 169441911
(1S,2S,6R,7R,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457832
(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 169446962
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one (CID 10575121) is (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one is O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is SINMMDOAXNEQGA-SUMWLKOHSA-N. The full InChI is InChI=1S/C24H32N4O2S/c29-23-20-16-7-8-17(15-16)21(20)24(30)28(23)10-4-3-9-26-11-13-27(14-12-26)22-18-5-1-2-6-19(18)31-25-22/h1-2,5-6,16-17,20-21,23,29H,3-4,7-15H2/t16-,17+,20+,21-,23?/m1/s1.
What are the key properties of (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one?
(1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 440.61 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-5-hydroxy-4-azatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 10575121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).