(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

C18H24N2O2S — CID 154567022

IUPAC(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C18H24N2O2S/c1-2-14-11-13(21)12-18(22-14)7-9-20(10-8-18)17-19-15-5-3-4-6-16(15)23-17/h3-6,13-14,21H,2,7-12H2,1H3/t13-,14+/m1/s1
InChIKeyAOJNHGXYQBTMER-KGLIPLIRSA-N
MW332.47 g/mol
LogP3.59
Rot. Bonds2

About (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154567022) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154567022
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C18H24N2O2S/c1-2-14-11-13(21)12-18(22-14)7-9-20(10-8-18)17-19-15-5-3-4-6-16(15)23-17/h3-6,13-14,21H,2,7-12H2,1H3/t13-,14+/m1/s1
InChIKeyAOJNHGXYQBTMER-KGLIPLIRSA-N
XLogP3.59
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one
CID 138048753
2-[4-(2,3-dimethylphenyl)piperidin-1-yl]-1,3-benzothiazole
CID 174497985
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 74652907
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 56906672
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
1-(1,3-benzothiazol-2-yl)-4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
CID 69318824
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154567022) is (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC[C@H]1C[C@@H](O)CC2(CCN(c3nc4ccccc4s3)CC2)O1.
What is the InChIKey of (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is AOJNHGXYQBTMER-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-14-11-13(21)12-18(22-14)7-9-20(10-8-18)17-19-15-5-3-4-6-16(15)23-17/h3-6,13-14,21H,2,7-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 332.47 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154567022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).