2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide

C31H43N5O5S — CID 53325202

IUPAC2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIInChI=1S/C31H43N5O5S/c1-30(2,3)25-14-12-24(13-15-25)28(38)34-20-16-31(17-21-34)29(39)35(23-36(31)26-10-6-5-7-11-26)22-27(37)32-18-8-9-19-33-42(4,40)41/h5-7,10-15,33H,8-9,16-23H2,1-4H3,(H,32,37)
InChIKeyDRWBYKJPFLJNIU-UHFFFAOYSA-N
MW597.78 g/mol
LogP2.71
Rot. Bonds10

About 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide (PubChem CID 53325202) has the molecular formula C31H43N5O5S and a molecular weight of 597.78 g/mol. Its IUPAC name is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide.

Molecular Properties

Compound Name2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide
PubChem CID53325202
Molecular FormulaC31H43N5O5S
Molecular Weight597.78 g/mol
Exact Mass597.30
IUPAC Name2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIInChI=1S/C31H43N5O5S/c1-30(2,3)25-14-12-24(13-15-25)28(38)34-20-16-31(17-21-34)29(39)35(23-36(31)26-10-6-5-7-11-26)22-27(37)32-18-8-9-19-33-42(4,40)41/h5-7,10-15,33H,8-9,16-23H2,1-4H3,(H,32,37)
InChIKeyDRWBYKJPFLJNIU-UHFFFAOYSA-N
XLogP2.71
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro(4.5)decan-8-yl)ethyl)naphthalene-2-carboxamide
CID 25105715
3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 25105714
4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428808
(S)-N-(1-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)-2-naphthamide
CID 44138051
(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
N-[2-[1-(3,4-difluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 46939324
US10233182, Example 3
CID 118417621
8-(4-Oxo-4-phenylbutyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one
CID 98814
N-butan-2-yl-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3489643
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3533541

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide?
The IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide (CID 53325202) is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide.
What is the SMILES notation for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide?
The canonical SMILES for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1.
What is the InChIKey of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide?
The InChIKey is DRWBYKJPFLJNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O5S/c1-30(2,3)25-14-12-24(13-15-25)28(38)34-20-16-31(17-21-34)29(39)35(23-36(31)26-10-6-5-7-11-26)22-27(37)32-18-8-9-19-33-42(4,40)41/h5-7,10-15,33H,8-9,16-23H2,1-4H3,(H,32,37).
What are the key properties of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide?
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide has a molecular weight of 597.78 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-[4-(methanesulfonamido)butyl]acetamide is sourced from PubChem (CID 53325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).