2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

C20H22N2O3S — CID 167615221

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CC(C(=O)N1CCC(c3nc4ccccc4s3)CC1)C2
InChIInChI=1S/C20H22N2O3S/c23-17-11-20(12-25-17)9-14(10-20)19(24)22-7-5-13(6-8-22)18-21-15-3-1-2-4-16(15)26-18/h1-4,13-14H,5-12H2
InChIKeyLQJMUHDWYUUWTB-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.35
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167615221) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID167615221
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CC(C(=O)N1CCC(c3nc4ccccc4s3)CC1)C2
InChIInChI=1S/C20H22N2O3S/c23-17-11-20(12-25-17)9-14(10-20)19(24)22-7-5-13(6-8-22)18-21-15-3-1-2-4-16(15)26-18/h1-4,13-14H,5-12H2
InChIKeyLQJMUHDWYUUWTB-UHFFFAOYSA-N
XLogP3.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 18090174
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 27782572
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167615221) is 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is O=C1CC2(CO1)CC(C(=O)N1CCC(c3nc4ccccc4s3)CC1)C2.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is LQJMUHDWYUUWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-17-11-20(12-25-17)9-14(10-20)19(24)22-7-5-13(6-8-22)18-21-15-3-1-2-4-16(15)26-18/h1-4,13-14H,5-12H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 370.47 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167615221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).