8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C21H27Cl2N3O2S — CID 42774139

IUPAC8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)C1CSC2(CCN(C(=O)C3CCC3)CC2)N1
InChIInChI=1S/C21H27Cl2N3O2S/c22-16-5-4-14(17(23)12-16)6-9-24-19(27)18-13-29-21(25-18)7-10-26(11-8-21)20(28)15-2-1-3-15/h4-5,12,15,18,25H,1-3,6-11,13H2,(H,24,27)
InChIKeyBEJPXZGEILGPDJ-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.48
Rot. Bonds5

About 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42774139) has the molecular formula C21H27Cl2N3O2S and a molecular weight of 456.44 g/mol. Its IUPAC name is 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID42774139
Molecular FormulaC21H27Cl2N3O2S
Molecular Weight456.44 g/mol
Exact Mass455.12
IUPAC Name8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)C1CSC2(CCN(C(=O)C3CCC3)CC2)N1
InChIInChI=1S/C21H27Cl2N3O2S/c22-16-5-4-14(17(23)12-16)6-9-24-19(27)18-13-29-21(25-18)7-10-26(11-8-21)20(28)15-2-1-3-15/h4-5,12,15,18,25H,1-3,6-11,13H2,(H,24,27)
InChIKeyBEJPXZGEILGPDJ-UHFFFAOYSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 92515972
8-(2,4-dichlorobenzoyl)-N-(2-methylpropyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775796
N-[2-(2,4-dichlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131873
N-butan-2-yl-8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775612
N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpiperidine-2-carboxamide
CID 107067147
N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxamide
CID 102777056
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrrolidine-2-carboxamide
CID 110856253
4-N-[2-(2,4-dichlorophenyl)ethyl]-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144341
N-[2-(2,4-dichlorophenyl)ethyl]-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133340
N-[2-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropanecarboxamide
CID 110866286
4-N-cyclopropyl-1-N-[2-(2,4-dichlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109144732
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134542

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42774139) is 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)C1CSC2(CCN(C(=O)C3CCC3)CC2)N1.
What is the InChIKey of 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is BEJPXZGEILGPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2S/c22-16-5-4-14(17(23)12-16)6-9-24-19(27)18-13-29-21(25-18)7-10-26(11-8-21)20(28)15-2-1-3-15/h4-5,12,15,18,25H,1-3,6-11,13H2,(H,24,27).
What are the key properties of 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 456.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).