N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide

C18H18N4OS — CID 6862499

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)Cc1cccs1
InChIInChI=1S/C18H18N4OS/c1-13-17(12-19-20-18(23)11-16-9-6-10-24-16)14(2)22(21-13)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3,(H,20,23)/b19-12+
InChIKeyOYPNNJYCJPCPSX-XDHOZWIPSA-N
MW338.44 g/mol
LogP3.24
Rot. Bonds5

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 6862499) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
PubChem CID6862499
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)Cc1cccs1
InChIInChI=1S/C18H18N4OS/c1-13-17(12-19-20-18(23)11-16-9-6-10-24-16)14(2)22(21-13)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3,(H,20,23)/b19-12+
InChIKeyOYPNNJYCJPCPSX-XDHOZWIPSA-N
XLogP3.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
2-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 4854819
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 6880770
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6874751
N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 8982260
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401
N-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 7516719
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 5395244
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
CID 3660487

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide (CID 6862499) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)Cc1cccs1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide?
The InChIKey is OYPNNJYCJPCPSX-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13-17(12-19-20-18(23)11-16-9-6-10-24-16)14(2)22(21-13)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3,(H,20,23)/b19-12+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 338.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 6862499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).