7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one

C20H25N3O3S — CID 175646330

IUPAC7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOCCN1CCC2(CCN(C(=O)CCc3nc4ccccc4s3)C2)C1=O
InChIInChI=1S/C20H25N3O3S/c1-26-13-12-22-10-8-20(19(22)25)9-11-23(14-20)18(24)7-6-17-21-15-4-2-3-5-16(15)27-17/h2-5H,6-14H2,1H3
InChIKeyTWZJRBRLIFFDEB-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.33
Rot. Bonds6

About 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one

7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 175646330) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID175646330
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOCCN1CCC2(CCN(C(=O)CCc3nc4ccccc4s3)C2)C1=O
InChIInChI=1S/C20H25N3O3S/c1-26-13-12-22-10-8-20(19(22)25)9-11-23(14-20)18(24)7-6-17-21-15-4-2-3-5-16(15)27-17/h2-5H,6-14H2,1H3
InChIKeyTWZJRBRLIFFDEB-UHFFFAOYSA-N
XLogP2.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-[2-(benzotriazol-2-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95722632
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
2-(2-methoxyethyl)-N-naphthalen-1-yl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 176504065
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
7-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640738
3-(1,3-benzothiazol-2-yl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91907681
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
1'-[3-(1,3-benzothiazol-2-yl)propanoyl]-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066913

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 175646330) is 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one is COCCN1CCC2(CCN(C(=O)CCc3nc4ccccc4s3)C2)C1=O.
What is the InChIKey of 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is TWZJRBRLIFFDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-26-13-12-22-10-8-20(19(22)25)9-11-23(14-20)18(24)7-6-17-21-15-4-2-3-5-16(15)27-17/h2-5H,6-14H2,1H3.
What are the key properties of 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one?
7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 387.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzothiazol-2-yl)propanoyl]-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 175646330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).