(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H30N5O3S+ — CID 9324972

IUPAC(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1csc(CC(=O)N2CC[NH+](CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)n1
InChIInChI=1S/C20H29N5O3S/c1-14-5-3-4-6-20(14)18(27)25(19(28)22-20)13-23-7-9-24(10-8-23)17(26)11-16-21-15(2)12-29-16/h12,14H,3-11,13H2,1-2H3,(H,22,28)/p+1/t14-,20+/m1/s1
InChIKeyLHVISLLXCQIUTB-VLIAUNLRSA-O
MW420.56 g/mol
LogP0.18
Rot. Bonds4

About (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9324972) has the molecular formula C20H30N5O3S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9324972
Molecular FormulaC20H30N5O3S+
Molecular Weight420.56 g/mol
Exact Mass420.21
IUPAC Name(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1csc(CC(=O)N2CC[NH+](CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)n1
InChIInChI=1S/C20H29N5O3S/c1-14-5-3-4-6-20(14)18(27)25(19(28)22-20)13-23-7-9-24(10-8-23)17(26)11-16-21-15(2)12-29-16/h12,14H,3-11,13H2,1-2H3,(H,22,28)/p+1/t14-,20+/m1/s1
InChIKeyLHVISLLXCQIUTB-VLIAUNLRSA-O
XLogP0.18
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

5,5-Dicyclopropyl-3-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]imidazolidine-2,4-dione
CID 56822837
N-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)propylcarbamoylamino]cyclohexane-1-carboxamide
CID 75477475
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-pyrrolidin-1-ylcyclohexane-1-carboxamide
CID 125516887
3-[[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 37300254
5-Ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(4-piperidinyl)-2,4-imidazolidinedione hydrochloride
CID 56723496
3-[[1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]methyl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620889
5-(3-Methylbutyl)-5-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 126462747
1-Butyl-3-(cyclohexylmethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21927140
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58846070
3-Amino-3,6-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]-2-propylheptanamide
CID 68464937
3-Methyl-4-(2-methylpropylamino)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]heptanamide
CID 69578406
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(4-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70320347

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9324972) is (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1csc(CC(=O)N2CC[NH+](CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)n1.
What is the InChIKey of (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LHVISLLXCQIUTB-VLIAUNLRSA-O. The full InChI is InChI=1S/C20H29N5O3S/c1-14-5-3-4-6-20(14)18(27)25(19(28)22-20)13-23-7-9-24(10-8-23)17(26)11-16-21-15(2)12-29-16/h12,14H,3-11,13H2,1-2H3,(H,22,28)/p+1/t14-,20+/m1/s1.
What are the key properties of (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 420.56 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-methyl-3-[[4-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]piperazin-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9324972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).