N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C24H23N7OS — CID 42998035

IUPACN-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1
InChIInChI=1S/C24H23N7OS/c1-17-11-18(2)28-24(27-17)33-16-22(32)29-26-13-21-15-31(14-19-7-4-3-5-8-19)30-23(21)20-9-6-10-25-12-20/h3-13,15H,14,16H2,1-2H3,(H,29,32)/b26-13+
InChIKeyDWQRWRQJASYSJM-LGJNPRDNSA-N
MW457.56 g/mol
LogP3.64
Rot. Bonds8

About N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 42998035) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID42998035
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC NameN-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1
InChIInChI=1S/C24H23N7OS/c1-17-11-18(2)28-24(27-17)33-16-22(32)29-26-13-21-15-31(14-19-7-4-3-5-8-19)30-23(21)20-9-6-10-25-12-20/h3-13,15H,14,16H2,1-2H3,(H,29,32)/b26-13+
InChIKeyDWQRWRQJASYSJM-LGJNPRDNSA-N
XLogP3.64
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 42998069
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9175064
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 9236811
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 4504151
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
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)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 42998035) is N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1.
What is the InChIKey of N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is DWQRWRQJASYSJM-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-17-11-18(2)28-24(27-17)33-16-22(32)29-26-13-21-15-31(14-19-7-4-3-5-8-19)30-23(21)20-9-6-10-25-12-20/h3-13,15H,14,16H2,1-2H3,(H,29,32)/b26-13+.
What are the key properties of N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 457.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 42998035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).