N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C22H25N5OS — CID 126044772

IUPACN-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(C)c(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c2cc(C)ccc21
InChIInChI=1S/C22H25N5OS/c1-6-9-27-17(5)19(18-10-14(2)7-8-20(18)27)12-23-26-21(28)13-29-22-24-15(3)11-16(4)25-22/h6-8,10-12H,1,9,13H2,2-5H3,(H,26,28)/b23-12+
InChIKeyOJUDHQPELDZRRN-FSJBWODESA-N
MW407.54 g/mol
LogP4.09
Rot. Bonds7

About N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126044772) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID126044772
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESC=CCn1c(C)c(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c2cc(C)ccc21
InChIInChI=1S/C22H25N5OS/c1-6-9-27-17(5)19(18-10-14(2)7-8-20(18)27)12-23-26-21(28)13-29-22-24-15(3)11-16(4)25-22/h6-8,10-12H,1,9,13H2,2-5H3,(H,26,28)/b23-12+
InChIKeyOJUDHQPELDZRRN-FSJBWODESA-N
XLogP4.09
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126042515
N-[(Z)-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126257537
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126257168
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(Z)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126015839
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 51432856
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
2-(4-methyl-6-methylsulfanylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methylideneamino]acetamide
CID 5081435
2-(4-methoxyphenyl)-N-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 21370835
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274
2-(4-chlorophenyl)-N-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 21379856
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 137122737

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126044772) is N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is C=CCn1c(C)c(/C=N/NC(=O)CSc2nc(C)cc(C)n2)c2cc(C)ccc21.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is OJUDHQPELDZRRN-FSJBWODESA-N. The full InChI is InChI=1S/C22H25N5OS/c1-6-9-27-17(5)19(18-10-14(2)7-8-20(18)27)12-23-26-21(28)13-29-22-24-15(3)11-16(4)25-22/h6-8,10-12H,1,9,13H2,2-5H3,(H,26,28)/b23-12+.
What are the key properties of N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 407.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126044772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).