2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide

C24H27ClN4OS — CID 5219845

IUPAC2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1/N=C1\N=C(SCC(N)=O)N(c2ccccc2Cl)C12CCCCC2
InChIInChI=1S/C24H27ClN4OS/c1-16-9-8-10-17(2)21(16)27-22-24(13-6-3-7-14-24)29(19-12-5-4-11-18(19)25)23(28-22)31-15-20(26)30/h4-5,8-12H,3,6-7,13-15H2,1-2H3,(H2,26,30)/b27-22-
InChIKeyIUEHOOLRKAPVIL-QYQHSDTDSA-N
MW455.03 g/mol
LogP5.78
Rot. Bonds4

About 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide

2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide (PubChem CID 5219845) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide
PubChem CID5219845
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1/N=C1\N=C(SCC(N)=O)N(c2ccccc2Cl)C12CCCCC2
InChIInChI=1S/C24H27ClN4OS/c1-16-9-8-10-17(2)21(16)27-22-24(13-6-3-7-14-24)29(19-12-5-4-11-18(19)25)23(28-22)31-15-20(26)30/h4-5,8-12H,3,6-7,13-15H2,1-2H3,(H2,26,30)/b27-22-
InChIKeyIUEHOOLRKAPVIL-QYQHSDTDSA-N
XLogP5.78
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide (CID 5219845) is 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1/N=C1\N=C(SCC(N)=O)N(c2ccccc2Cl)C12CCCCC2.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide?
The InChIKey is IUEHOOLRKAPVIL-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-16-9-8-10-17(2)21(16)27-22-24(13-6-3-7-14-24)29(19-12-5-4-11-18(19)25)23(28-22)31-15-20(26)30/h4-5,8-12H,3,6-7,13-15H2,1-2H3,(H2,26,30)/b27-22-.
What are the key properties of 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide?
2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide has a molecular weight of 455.03 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-4-(2,6-dimethylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5219845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).