4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

C24H29BrN4O2 — CID 71718136

IUPAC4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
SMILESCc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIInChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
InChIKeyMCDNCMGVHBZICR-SFHVURJKSA-N
MW485.43 g/mol
LogP3.30
Rot. Bonds5

About 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide (PubChem CID 71718136) has the molecular formula C24H29BrN4O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
PubChem CID71718136
Molecular FormulaC24H29BrN4O2
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Name4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
SMILESCc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIInChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1
InChIKeyMCDNCMGVHBZICR-SFHVURJKSA-N
XLogP3.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-(4-(3-aminocarbonyl-phenyl)-piperazin-1-yl)-butyl)-4-bromo-benzamide
CID 16066765
3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 56593054
2-(4-Bromophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 2888798
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 25105714
2-(4-Bromophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 2887932
4-bromo-N-(5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-methyl-4-oxo-2-thioxoimidazolidin-1-yl)benzamide
CID 3985294
4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428808
N-(2-(4-(5-bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide
CID 21428895
(S)-N-(1-(4-(5-bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-3,4-difluorobenzamide
CID 44573121
(S)-3,4-difluoro-N-(1-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 44591892
4-fluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 46939227

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide (CID 71718136) is 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide is Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The InChIKey is MCDNCMGVHBZICR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29BrN4O2/c1-17-4-3-5-21(14-17)29-16-26-23(31)24(29)10-12-28(13-11-24)15-18(2)27-22(30)19-6-8-20(25)9-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,30)/t18-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide has a molecular weight of 485.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[1-(3-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide is sourced from PubChem (CID 71718136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).