2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide

C29H27N5OS — CID 139434766

IUPAC2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1cnc3ccccc3c1)C(c1ccc3ccccc3c1)=N2
InChIInChI=1S/C29H27N5OS/c1-34-14-12-29(13-15-34)32-27(23-11-10-20-6-2-3-7-21(20)16-23)28(33-29)36-19-26(35)31-24-17-22-8-4-5-9-25(22)30-18-24/h2-11,16-18H,12-15,19H2,1H3,(H,31,35)
InChIKeyRRBSFSIBUILNBR-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.38
Rot. Bonds4

About 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide

2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide (PubChem CID 139434766) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide.

Molecular Properties

Compound Name2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide
PubChem CID139434766
Molecular FormulaC29H27N5OS
Molecular Weight493.64 g/mol
Exact Mass493.19
IUPAC Name2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1cnc3ccccc3c1)C(c1ccc3ccccc3c1)=N2
InChIInChI=1S/C29H27N5OS/c1-34-14-12-29(13-15-34)32-27(23-11-10-20-6-2-3-7-21(20)16-23)28(33-29)36-19-26(35)31-24-17-22-8-4-5-9-25(22)30-18-24/h2-11,16-18H,12-15,19H2,1H3,(H,31,35)
InChIKeyRRBSFSIBUILNBR-UHFFFAOYSA-N
XLogP5.38
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide with MolForge

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Related Compounds

2-[[2-(4-bromophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
CID 139434795
2-[[2-(4-bromophenyl)-8-cyclopentyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-quinolin-3-ylacetamide
CID 139434783
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50744695
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
N-[5,6-bis(ethenyl)-3-pyridinyl]-2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 165399403
N-(3-chloro-4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744559
N-(2,5-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744667
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50765896
2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50744668
2-[[2-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-phenylacetamide
CID 18592489
2-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744627
N-quinolin-3-yl-2-thiophen-2-ylsulfanylacetamide
CID 23972923

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide?
The IUPAC name of 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide (CID 139434766) is 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide.
What is the SMILES notation for 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide?
The canonical SMILES for 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide is CN1CCC2(CC1)N=C(SCC(=O)Nc1cnc3ccccc3c1)C(c1ccc3ccccc3c1)=N2.
What is the InChIKey of 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide?
The InChIKey is RRBSFSIBUILNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5OS/c1-34-14-12-29(13-15-34)32-27(23-11-10-20-6-2-3-7-21(20)16-23)28(33-29)36-19-26(35)31-24-17-22-8-4-5-9-25(22)30-18-24/h2-11,16-18H,12-15,19H2,1H3,(H,31,35).
What are the key properties of 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide?
2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide has a molecular weight of 493.64 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-2-naphthalen-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]-N-quinolin-3-ylacetamide is sourced from PubChem (CID 139434766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).