1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one

C22H28N2O2S — CID 4031387

IUPAC1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC2(CC1)SCCN2C(=O)C1CCCC1
InChIInChI=1S/C22H28N2O2S/c25-20(11-10-18-6-2-1-3-7-18)23-14-12-22(13-15-23)24(16-17-27-22)21(26)19-8-4-5-9-19/h1-3,6-7,10-11,19H,4-5,8-9,12-17H2
InChIKeyDVTYVKBGNLNYLP-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one

1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one (PubChem CID 4031387) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
PubChem CID4031387
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCC2(CC1)SCCN2C(=O)C1CCCC1
InChIInChI=1S/C22H28N2O2S/c25-20(11-10-18-6-2-1-3-7-18)23-14-12-22(13-15-23)24(16-17-27-22)21(26)19-8-4-5-9-19/h1-3,6-7,10-11,19H,4-5,8-9,12-17H2
InChIKeyDVTYVKBGNLNYLP-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-(cyclobutanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-cyclohexylmethanone
CID 3544228
3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730
cyclopentyl-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5022310
N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3916921
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 5212651
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
CID 42664798
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
cyclopentyl-[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218160
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3981128
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one (CID 4031387) is 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCC2(CC1)SCCN2C(=O)C1CCCC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one?
The InChIKey is DVTYVKBGNLNYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c25-20(11-10-18-6-2-1-3-7-18)23-14-12-22(13-15-23)24(16-17-27-22)21(26)19-8-4-5-9-19/h1-3,6-7,10-11,19H,4-5,8-9,12-17H2.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one?
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one has a molecular weight of 384.55 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 4031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).