4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one

C20H26N2O3S — CID 155880542

IUPAC4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
SMILESCOCCC1COC2(C1)CN(C(=O)CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H26N2O3S/c1-24-10-9-15-11-20(25-12-15)13-22(14-20)19(23)8-4-7-18-21-16-5-2-3-6-17(16)26-18/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyDVBLXEHWTJZZBB-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.27
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one (PubChem CID 155880542) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
PubChem CID155880542
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
SMILESCOCCC1COC2(C1)CN(C(=O)CCCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H26N2O3S/c1-24-10-9-15-11-20(25-12-15)13-22(14-20)19(23)8-4-7-18-21-16-5-2-3-6-17(16)26-18/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyDVBLXEHWTJZZBB-UHFFFAOYSA-N
XLogP3.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91907681
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
(1S,5R)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912474
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one (CID 155880542) is 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one is COCCC1COC2(C1)CN(C(=O)CCCc1nc3ccccc3s1)C2.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one?
The InChIKey is DVBLXEHWTJZZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-24-10-9-15-11-20(25-12-15)13-22(14-20)19(23)8-4-7-18-21-16-5-2-3-6-17(16)26-18/h2-3,5-6,15H,4,7-14H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one has a molecular weight of 374.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one is sourced from PubChem (CID 155880542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).