3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

C22H33N3O2S — CID 10692544

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCOc1ccccc1N1CCN(CCCCN2CSC3(CCCC3)C2=O)CC1
InChIInChI=1S/C22H33N3O2S/c1-27-20-9-3-2-8-19(20)24-16-14-23(15-17-24)12-6-7-13-25-18-28-22(21(25)26)10-4-5-11-22/h2-3,8-9H,4-7,10-18H2,1H3
InChIKeyLFEXUUCTMMYBRV-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.44
Rot. Bonds7

About 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 10692544) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID10692544
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESCOc1ccccc1N1CCN(CCCCN2CSC3(CCCC3)C2=O)CC1
InChIInChI=1S/C22H33N3O2S/c1-27-20-9-3-2-8-19(20)24-16-14-23(15-17-24)12-6-7-13-25-18-28-22(21(25)26)10-4-5-11-22/h2-3,8-9H,4-7,10-18H2,1H3
InChIKeyLFEXUUCTMMYBRV-UHFFFAOYSA-N
XLogP3.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane
CID 91175369
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 35798356
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;hydrate;hydrochloride
CID 19881087
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decan-9-one
CID 14280603
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-5,5-diphenylimidazolidine-2,4-dione;hydrochloride
CID 70688227
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612892

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 10692544) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is COc1ccccc1N1CCN(CCCCN2CSC3(CCCC3)C2=O)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is LFEXUUCTMMYBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-27-20-9-3-2-8-19(20)24-16-14-23(15-17-24)12-6-7-13-25-18-28-22(21(25)26)10-4-5-11-22/h2-3,8-9H,4-7,10-18H2,1H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 403.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 10692544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).