1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone

C18H22N2O4S — CID 70765958

IUPAC1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C18H22N2O4S/c21-7-8-24-16-10-15(22)18(16)3-5-20(6-4-18)17(23)12-1-2-13-14(9-12)25-11-19-13/h1-2,9,11,15-16,21-22H,3-8,10H2/t15-,16+/m1/s1
InChIKeyRLUGZEOMTMFBJB-CVEARBPZSA-N
MW362.45 g/mol
LogP1.66
Rot. Bonds4

About 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone

1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 70765958) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID70765958
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C18H22N2O4S/c21-7-8-24-16-10-15(22)18(16)3-5-20(6-4-18)17(23)12-1-2-13-14(9-12)25-11-19-13/h1-2,9,11,15-16,21-22H,3-8,10H2/t15-,16+/m1/s1
InChIKeyRLUGZEOMTMFBJB-CVEARBPZSA-N
XLogP1.66
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-dimethylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72932755
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
1,3-benzothiazol-6-yl-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 155503436
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 70754698
[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 133134947
N-[8-(1,3-benzothiazole-6-carbonyl)-8-azaspiro[4.5]decan-4-yl]-3-hydroxypropanamide
CID 154570413
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
1,3-benzothiazol-6-yl(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
CID 74237717

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone (CID 70765958) is 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone is O=C(c1ccc2ncsc2c1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO.
What is the InChIKey of 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is RLUGZEOMTMFBJB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-7-8-24-16-10-15(22)18(16)3-5-20(6-4-18)17(23)12-1-2-13-14(9-12)25-11-19-13/h1-2,9,11,15-16,21-22H,3-8,10H2/t15-,16+/m1/s1.
What are the key properties of 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 70765958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).