3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

C20H26N2O3S — CID 91907681

IUPAC3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCc3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C20H26N2O3S/c1-24-15-8-13-25-20(14-15)9-11-22(12-10-20)19(23)7-6-18-21-16-4-2-3-5-17(16)26-18/h2-5,15H,6-14H2,1H3
InChIKeyPGCWGPNSFSXCOO-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.42
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 91907681) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
PubChem CID91907681
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCOC1CCOC2(CCN(C(=O)CCc3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C20H26N2O3S/c1-24-15-8-13-25-20(14-15)9-11-22(12-10-20)19(23)7-6-18-21-16-4-2-3-5-17(16)26-18/h2-5,15H,6-14H2,1H3
InChIKeyPGCWGPNSFSXCOO-UHFFFAOYSA-N
XLogP3.42
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
4-(1,3-benzothiazol-2-yl)-1-[7-(2-methoxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]butan-1-one
CID 155880542
3-(1,3-benzothiazol-2-yl)-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919628
7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175646330
3-(2-chlorophenyl)-1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97476919

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (CID 91907681) is 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is COC1CCOC2(CCN(C(=O)CCc3nc4ccccc4s3)CC2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The InChIKey is PGCWGPNSFSXCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-24-15-8-13-25-20(14-15)9-11-22(12-10-20)19(23)7-6-18-21-16-4-2-3-5-17(16)26-18/h2-5,15H,6-14H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 374.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 91907681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).