[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone

C27H34N2O3S — CID 4695603

IUPAC[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34N2O3S/c1-3-4-5-6-21-7-9-22(10-8-21)25(30)28-17-15-27(16-18-28)29(19-20-33-27)26(31)23-11-13-24(32-2)14-12-23/h7-14H,3-6,15-20H2,1-2H3
InChIKeyGXXIHORSEHIJKJ-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.25
Rot. Bonds7

About [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone

[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone (PubChem CID 4695603) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
PubChem CID4695603
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Name[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34N2O3S/c1-3-4-5-6-21-7-9-22(10-8-21)25(30)28-17-15-27(16-18-28)29(19-20-33-27)26(31)23-11-13-24(32-2)14-12-23/h7-14H,3-6,15-20H2,1-2H3
InChIKeyGXXIHORSEHIJKJ-UHFFFAOYSA-N
XLogP5.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4272586
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 5126806
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone?
The IUPAC name of [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone (CID 4695603) is [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone.
What is the SMILES notation for [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone?
The canonical SMILES for [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone?
The InChIKey is GXXIHORSEHIJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-3-4-5-6-21-7-9-22(10-8-21)25(30)28-17-15-27(16-18-28)29(19-20-33-27)26(31)23-11-13-24(32-2)14-12-23/h7-14H,3-6,15-20H2,1-2H3.
What are the key properties of [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone?
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone has a molecular weight of 466.65 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 4695603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).