2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide

C25H23FN6O2S — CID 126249779

IUPAC2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C25H23FN6O2S/c1-16-11-17(2)29-25(28-16)35-15-24(34)31-27-12-18-13-32(22-6-4-3-5-21(18)22)14-23(33)30-20-9-7-19(26)8-10-20/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)/b27-12-
InChIKeyTXHYOWYCOKIPPP-PPDIBHTLSA-N
MW490.56 g/mol
LogP4.07
Rot. Bonds8

About 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide

2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126249779) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID126249779
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C25H23FN6O2S/c1-16-11-17(2)29-25(28-16)35-15-24(34)31-27-12-18-13-32(22-6-4-3-5-21(18)22)14-23(33)30-20-9-7-19(26)8-10-20/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)/b27-12-
InChIKeyTXHYOWYCOKIPPP-PPDIBHTLSA-N
XLogP4.07
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3654678
2-(4-fluoroanilino)-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126366968
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 3582277
2-[3-[(ethylcarbamothioylhydrazinylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3309799
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 126237927
2-(4-fluoroanilino)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 5416866
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
2-[2-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126243651
methyl 2-[3-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126207824
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (CID 126249779) is 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)n1.
What is the InChIKey of 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is TXHYOWYCOKIPPP-PPDIBHTLSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-16-11-17(2)29-25(28-16)35-15-24(34)31-27-12-18-13-32(22-6-4-3-5-21(18)22)14-23(33)30-20-9-7-19(26)8-10-20/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)/b27-12-.
What are the key properties of 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide?
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 490.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).