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

C20H24N4O3S — CID 17459022

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-13(17-21-14-7-3-4-8-15(14)28-17)23(2)16(25)9-12-24-18(26)20(22-19(24)27)10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,27)
InChIKeyKURCIWDMPMYTCK-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.07
Rot. Bonds5

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide (PubChem CID 17459022) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
PubChem CID17459022
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C20H24N4O3S/c1-13(17-21-14-7-3-4-8-15(14)28-17)23(2)16(25)9-12-24-18(26)20(22-19(24)27)10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,27)
InChIKeyKURCIWDMPMYTCK-UHFFFAOYSA-N
XLogP3.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]propanamide
CID 26663131
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 8635589
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-methylacetamide
CID 41184016
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 16562154
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505346
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 41013695
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 25362399
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 75509985
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626897
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide (CID 17459022) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide is CC(c1nc2ccccc2s1)N(C)C(=O)CCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide?
The InChIKey is KURCIWDMPMYTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13(17-21-14-7-3-4-8-15(14)28-17)23(2)16(25)9-12-24-18(26)20(22-19(24)27)10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,27).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide has a molecular weight of 400.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 17459022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).