2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C20H28N4OS — CID 70710163

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(CN2CCCC3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)s1
InChIInChI=1S/C20H28N4OS/c1-16-3-4-18(26-16)12-23-9-2-7-20(13-23)8-5-19(25)24(14-20)10-6-17-11-21-15-22-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,21,22)
InChIKeyAIZJGFDGCWWUIC-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70710163) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70710163
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(CN2CCCC3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)s1
InChIInChI=1S/C20H28N4OS/c1-16-3-4-18(26-16)12-23-9-2-7-20(13-23)8-5-19(25)24(14-20)10-6-17-11-21-15-22-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,21,22)
InChIKeyAIZJGFDGCWWUIC-UHFFFAOYSA-N
XLogP3.23
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70710163) is 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is Cc1ccc(CN2CCCC3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)s1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is AIZJGFDGCWWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16-3-4-18(26-16)12-23-9-2-7-20(13-23)8-5-19(25)24(14-20)10-6-17-11-21-15-22-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,21,22).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).