1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

C22H26N2O2S — CID 97448869

IUPAC1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CCCN(C(=O)c3ccc(-c4cccs4)cc3)C2)CC1
InChIInChI=1S/C22H26N2O2S/c1-17(25)23-13-10-22(11-14-23)9-3-12-24(16-22)21(26)19-7-5-18(6-8-19)20-4-2-15-27-20/h2,4-8,15H,3,9-14,16H2,1H3
InChIKeyVQQSUVFQBUKVKM-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.28
Rot. Bonds2

About 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97448869) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97448869
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)N1CCC2(CCCN(C(=O)c3ccc(-c4cccs4)cc3)C2)CC1
InChIInChI=1S/C22H26N2O2S/c1-17(25)23-13-10-22(11-14-23)9-3-12-24(16-22)21(26)19-7-5-18(6-8-19)20-4-2-15-27-20/h2,4-8,15H,3,9-14,16H2,1H3
InChIKeyVQQSUVFQBUKVKM-UHFFFAOYSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
[4-(aminomethyl)phenyl]-(2-azaspiro[4.5]decan-2-yl)methanone
CID 119335964
1-[2-(2-pyrrol-1-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97407738
[8-(azetidin-1-yl)-8-thiophen-2-yl-2-azaspiro[4.5]decan-2-yl]-phenylmethanone
CID 118666638
1-[2-(6-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 134689506
N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232378
N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232433
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609519
1-(6-azaspiro[3.5]nonan-6-yl)ethanone
CID 131019092
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(4-pyrazolo[1,5-a]pyridin-7-ylphenyl)methanone
CID 125440621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 97448869) is 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is CC(=O)N1CCC2(CCCN(C(=O)c3ccc(-c4cccs4)cc3)C2)CC1.
What is the InChIKey of 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is VQQSUVFQBUKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-17(25)23-13-10-22(11-14-23)9-3-12-24(16-22)21(26)19-7-5-18(6-8-19)20-4-2-15-27-20/h2,4-8,15H,3,9-14,16H2,1H3.
What are the key properties of 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 382.53 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97448869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).