2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide

C27H31N5O2S — CID 3684554

IUPAC2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cc(C)nc(SCC(=O)N2CCC3(CCN(C(=O)Nc4cccc5ccccc45)CC3)C2)n1
InChIInChI=1S/C27H31N5O2S/c1-19-16-20(2)29-25(28-19)35-17-24(33)32-15-12-27(18-32)10-13-31(14-11-27)26(34)30-23-9-5-7-21-6-3-4-8-22(21)23/h3-9,16H,10-15,17-18H2,1-2H3,(H,30,34)
InChIKeyATAFOCIVAOCQHJ-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.89
Rot. Bonds4

About 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide

2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3684554) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3684554
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cc(C)nc(SCC(=O)N2CCC3(CCN(C(=O)Nc4cccc5ccccc45)CC3)C2)n1
InChIInChI=1S/C27H31N5O2S/c1-19-16-20(2)29-25(28-19)35-17-24(33)32-15-12-27(18-32)10-13-31(14-11-27)26(34)30-23-9-5-7-21-6-3-4-8-22(21)23/h3-9,16H,10-15,17-18H2,1-2H3,(H,30,34)
InChIKeyATAFOCIVAOCQHJ-UHFFFAOYSA-N
XLogP4.89
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)propanoyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3823471
N-naphthalen-1-yl-2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3644025
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 851328
N-naphthalen-1-yl-2-[2-(3-pyridin-4-ylpyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3630585
2-[2-(4-methoxyphenoxy)propanoyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3578565
N-naphthalen-1-yl-2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3679272
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 3447082
N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74228686
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3684554) is 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cc(C)nc(SCC(=O)N2CCC3(CCN(C(=O)Nc4cccc5ccccc45)CC3)C2)n1.
What is the InChIKey of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ATAFOCIVAOCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-19-16-20(2)29-25(28-19)35-17-24(33)32-15-12-27(18-32)10-13-31(14-11-27)26(34)30-23-9-5-7-21-6-3-4-8-22(21)23/h3-9,16H,10-15,17-18H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide?
2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3684554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).