N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide

C21H26N6O3S — CID 146415224

IUPACN-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC3(CC2)NC(=O)N(Cc2cc(C)nc(C)c2)C3=O)s1
InChIInChI=1S/C21H26N6O3S/c1-13-8-16(9-14(2)23-13)11-27-18(29)21(25-20(27)30)4-6-26(7-5-21)12-17-10-22-19(31-17)24-15(3)28/h8-10H,4-7,11-12H2,1-3H3,(H,25,30)(H,22,24,28)
InChIKeyQSYDZLGWAWCZEL-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.20
Rot. Bonds5

About N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 146415224) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID146415224
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC3(CC2)NC(=O)N(Cc2cc(C)nc(C)c2)C3=O)s1
InChIInChI=1S/C21H26N6O3S/c1-13-8-16(9-14(2)23-13)11-27-18(29)21(25-20(27)30)4-6-26(7-5-21)12-17-10-22-19(31-17)24-15(3)28/h8-10H,4-7,11-12H2,1-3H3,(H,25,30)(H,22,24,28)
InChIKeyQSYDZLGWAWCZEL-UHFFFAOYSA-N
XLogP2.20
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 146415224) is N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC3(CC2)NC(=O)N(Cc2cc(C)nc(C)c2)C3=O)s1.
What is the InChIKey of N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QSYDZLGWAWCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-13-8-16(9-14(2)23-13)11-27-18(29)21(25-20(27)30)4-6-26(7-5-21)12-17-10-22-19(31-17)24-15(3)28/h8-10H,4-7,11-12H2,1-3H3,(H,25,30)(H,22,24,28).
What are the key properties of N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 442.55 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[(2,6-dimethyl-4-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146415224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).