1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium

C19H25N4O2S+ — CID 9282278

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1nc3ccccc3s1)C2=O
InChIInChI=1S/C19H24N4O2S/c1-13-7-5-6-10-19(13)17(24)23(18(25)21-19)12-22(2)11-16-20-14-8-3-4-9-15(14)26-16/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-,19-/m1/s1
InChIKeyGEWBUCXMXGXXMA-BFUOFWGJSA-O
MW373.50 g/mol
LogP1.77
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium (PubChem CID 9282278) has the molecular formula C19H25N4O2S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
PubChem CID9282278
Molecular FormulaC19H25N4O2S+
Molecular Weight373.50 g/mol
Exact Mass373.17
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
SMILESC[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1nc3ccccc3s1)C2=O
InChIInChI=1S/C19H24N4O2S/c1-13-7-5-6-10-19(13)17(24)23(18(25)21-19)12-22(2)11-16-20-14-8-3-4-9-15(14)26-16/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-,19-/m1/s1
InChIKeyGEWBUCXMXGXXMA-BFUOFWGJSA-O
XLogP1.77
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl-[[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(2-methylphenyl)methyl]azanium
CID 11924327
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
N-(1,3-benzothiazol-2-yl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8882105
methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-[(4-morpholin-4-ylphenyl)methyl]azanium
CID 9296593
N-(1,3-benzothiazol-2-yl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
CID 55335287
1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
CID 9282462
3-(1,3-benzothiazol-2-ylmethyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2701734
(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41131173
6-methyl-3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3000188
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
(5R,6S)-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 40971920

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium (CID 9282278) is 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium is C[C@@H]1CCCC[C@@]12NC(=O)N(C[NH+](C)Cc1nc3ccccc3s1)C2=O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium?
The InChIKey is GEWBUCXMXGXXMA-BFUOFWGJSA-O. The full InChI is InChI=1S/C19H24N4O2S/c1-13-7-5-6-10-19(13)17(24)23(18(25)21-19)12-22(2)11-16-20-14-8-3-4-9-15(14)26-16/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,21,25)/p+1/t13-,19-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium has a molecular weight of 373.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium is sourced from PubChem (CID 9282278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).