1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone

C23H26N2O2S — CID 42774000

IUPAC1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
SMILESCc1ccccc1C(=O)N1CCSC12CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C23H26N2O2S/c1-18-7-5-6-10-20(18)22(27)25-15-16-28-23(25)11-13-24(14-12-23)21(26)17-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyXKOAUPYEFLMUCQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.75
Rot. Bonds3

About 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone

1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone (PubChem CID 42774000) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
PubChem CID42774000
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
SMILESCc1ccccc1C(=O)N1CCSC12CCN(C(=O)Cc1ccccc1)CC2
InChIInChI=1S/C23H26N2O2S/c1-18-7-5-6-10-20(18)22(27)25-15-16-28-23(25)11-13-24(14-12-23)21(26)17-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3
InChIKeyXKOAUPYEFLMUCQ-UHFFFAOYSA-N
XLogP3.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774013
2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3248136
[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 42773822
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
(2-methylphenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7231250
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
1-[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4239767
1-[4-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylmethoxyethanone
CID 3671261
1-[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylmethoxyethanone
CID 5222255
N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3615690

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone (CID 42774000) is 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone is Cc1ccccc1C(=O)N1CCSC12CCN(C(=O)Cc1ccccc1)CC2.
What is the InChIKey of 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?
The InChIKey is XKOAUPYEFLMUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-18-7-5-6-10-20(18)22(27)25-15-16-28-23(25)11-13-24(14-12-23)21(26)17-19-8-3-2-4-9-19/h2-10H,11-17H2,1H3.
What are the key properties of 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone?
1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone has a molecular weight of 394.54 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone is sourced from PubChem (CID 42774000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).