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

C18H23ClN2O2S — CID 3886223

IUPAC2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCSC23CCN(C(=O)C(C)Cl)CC3)cc1
InChIInChI=1S/C18H23ClN2O2S/c1-13-3-5-15(6-4-13)17(23)21-11-12-24-18(21)7-9-20(10-8-18)16(22)14(2)19/h3-6,14H,7-12H2,1-2H3
InChIKeyCQHLLZVXSSAOKU-UHFFFAOYSA-N
MW366.91 g/mol
LogP3.13
Rot. Bonds2

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

2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 3886223) has the molecular formula C18H23ClN2O2S and a molecular weight of 366.91 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID3886223
Molecular FormulaC18H23ClN2O2S
Molecular Weight366.91 g/mol
Exact Mass366.12
IUPAC Name2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCSC23CCN(C(=O)C(C)Cl)CC3)cc1
InChIInChI=1S/C18H23ClN2O2S/c1-13-3-5-15(6-4-13)17(23)21-11-12-24-18(21)7-9-20(10-8-18)16(22)14(2)19/h3-6,14H,7-12H2,1-2H3
InChIKeyCQHLLZVXSSAOKU-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 7249409
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231
[8-(4-chlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3959670
ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 4021609
2-methyl-1-[8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3640964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 3886223) is 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is Cc1ccc(C(=O)N2CCSC23CCN(C(=O)C(C)Cl)CC3)cc1.
What is the InChIKey of 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is CQHLLZVXSSAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2S/c1-13-3-5-15(6-4-13)17(23)21-11-12-24-18(21)7-9-20(10-8-18)16(22)14(2)19/h3-6,14H,7-12H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 366.91 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 3886223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).