N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide

C21H23N5O3S — CID 17047913

IUPACN-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESCOc1ccc(/C=N/NC(=O)CCCSc2ccccn2)cc1OCn1cccn1
InChIInChI=1S/C21H23N5O3S/c1-28-18-9-8-17(14-19(18)29-16-26-12-5-11-24-26)15-23-25-20(27)6-4-13-30-21-7-2-3-10-22-21/h2-3,5,7-12,14-15H,4,6,13,16H2,1H3,(H,25,27)/b23-15+
InChIKeyQICMVMOZQAMPKA-HZHRSRAPSA-N
MW425.51 g/mol
LogP3.35
Rot. Bonds11

About N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide

N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide (PubChem CID 17047913) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
PubChem CID17047913
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
SMILESCOc1ccc(/C=N/NC(=O)CCCSc2ccccn2)cc1OCn1cccn1
InChIInChI=1S/C21H23N5O3S/c1-28-18-9-8-17(14-19(18)29-16-26-12-5-11-24-26)15-23-25-20(27)6-4-13-30-21-7-2-3-10-22-21/h2-3,5,7-12,14-15H,4,6,13,16H2,1H3,(H,25,27)/b23-15+
InChIKeyQICMVMOZQAMPKA-HZHRSRAPSA-N
XLogP3.35
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]butanamide
CID 17047897
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
N-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-4-pyridin-2-ylsulfanylbutanamide
CID 17383522
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17047919
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 5047472
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3945217
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The IUPAC name of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide (CID 17047913) is N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide.
What is the SMILES notation for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The canonical SMILES for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide is COc1ccc(/C=N/NC(=O)CCCSc2ccccn2)cc1OCn1cccn1.
What is the InChIKey of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
The InChIKey is QICMVMOZQAMPKA-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-28-18-9-8-17(14-19(18)29-16-26-12-5-11-24-26)15-23-25-20(27)6-4-13-30-21-7-2-3-10-22-21/h2-3,5,7-12,14-15H,4,6,13,16H2,1H3,(H,25,27)/b23-15+.
What are the key properties of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide?
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide has a molecular weight of 425.51 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-4-pyridin-2-ylsulfanylbutanamide is sourced from PubChem (CID 17047913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).