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

C21H26N4O3S — CID 8635589

IUPACN-[(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
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O
InChIInChI=1S/C21H26N4O3S/c1-14(18-22-15-9-5-6-10-16(15)29-18)23(2)17(26)13-25-19(27)21(24(3)20(25)28)11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyAPFDVZXVZCQMET-CQSZACIVSA-N
MW414.53 g/mol
LogP3.41
Rot. Bonds4

About 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

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 (PubChem CID 8635589) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID8635589
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[(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
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O
InChIInChI=1S/C21H26N4O3S/c1-14(18-22-15-9-5-6-10-16(15)29-18)23(2)17(26)13-25-19(27)21(24(3)20(25)28)11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3/t14-/m1/s1
InChIKeyAPFDVZXVZCQMET-CQSZACIVSA-N
XLogP3.41
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626897
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylpropanamide
CID 17459022
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-methylacetamide
CID 41184016
N-(1-aminopropan-2-yl)-N-methyl-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide;hydrochloride
CID 119584058
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 30135418
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
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
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
2-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505346
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24666957
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O.
What is the InChIKey of 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?
The InChIKey is APFDVZXVZCQMET-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(18-22-15-9-5-6-10-16(15)29-18)23(2)17(26)13-25-19(27)21(24(3)20(25)28)11-7-4-8-12-21/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8635589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).