1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone

C22H30N2O3S — CID 5212651

IUPAC1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-27-19-8-6-17(7-9-19)16-20(25)23-12-10-22(11-13-23)24(14-15-28-22)21(26)18-4-2-3-5-18/h6-9,18H,2-5,10-16H2,1H3
InChIKeyIXWBQNREEPBYHM-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 5212651) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID5212651
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-27-19-8-6-17(7-9-19)16-20(25)23-12-10-22(11-13-23)24(14-15-28-22)21(26)18-4-2-3-5-18/h6-9,18H,2-5,10-16H2,1H3
InChIKeyIXWBQNREEPBYHM-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 4619002
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
[8-(cyclobutanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
CID 3544228
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 5022292
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone (CID 5212651) is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)SCCN3C(=O)C2CCCC2)cc1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is IXWBQNREEPBYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-27-19-8-6-17(7-9-19)16-20(25)23-12-10-22(11-13-23)24(14-15-28-22)21(26)18-4-2-3-5-18/h6-9,18H,2-5,10-16H2,1H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 402.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 5212651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).