3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide

C20H24N4O3S — CID 41491133

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C20H24N4O3S/c25-16(8-9-17-22-14-6-1-2-7-15(14)28-17)21-12-5-13-24-18(26)20(23-19(24)27)10-3-4-11-20/h1-2,6-7H,3-5,8-13H2,(H,21,25)(H,23,27)
InChIKeyAEZAWUMKFIXGBX-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.60
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide (PubChem CID 41491133) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
PubChem CID41491133
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C20H24N4O3S/c25-16(8-9-17-22-14-6-1-2-7-15(14)28-17)21-12-5-13-24-18(26)20(23-19(24)27)10-3-4-11-20/h1-2,6-7H,3-5,8-13H2,(H,21,25)(H,23,27)
InChIKeyAEZAWUMKFIXGBX-UHFFFAOYSA-N
XLogP2.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-(3-fluorophenyl)propanamide
CID 43048068
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 18120796
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 17437736
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 131909871
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 32983881
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-phenylsulfanylpropyl)propanamide
CID 9206336

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide (CID 41491133) is 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide is O=C(CCc1nc2ccccc2s1)NCCCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide?
The InChIKey is AEZAWUMKFIXGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c25-16(8-9-17-22-14-6-1-2-7-15(14)28-17)21-12-5-13-24-18(26)20(23-19(24)27)10-3-4-11-20/h1-2,6-7H,3-5,8-13H2,(H,21,25)(H,23,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide has a molecular weight of 400.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide is sourced from PubChem (CID 41491133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).