N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide

C20H22N4O2S — CID 5433216

IUPACN-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIInChI=1S/C20H22N4O2S/c1-13-7-8-27-19(13)20(25)22-21-11-16-5-6-18(26-4)17(10-16)12-24-15(3)9-14(2)23-24/h5-11H,12H2,1-4H3,(H,22,25)/b21-11-
InChIKeyVOOGXAIGGCDCBV-NHDPSOOVSA-N
MW382.49 g/mol
LogP3.69
Rot. Bonds6

About N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide

N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide (PubChem CID 5433216) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide
PubChem CID5433216
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C
InChIInChI=1S/C20H22N4O2S/c1-13-7-8-27-19(13)20(25)22-21-11-16-5-6-18(26-4)17(10-16)12-24-15(3)9-14(2)23-24/h5-11H,12H2,1-4H3,(H,22,25)/b21-11-
InChIKeyVOOGXAIGGCDCBV-NHDPSOOVSA-N
XLogP3.69
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide (CID 5433216) is N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide is COc1ccc(/C=N\NC(=O)c2sccc2C)cc1Cn1nc(C)cc1C.
What is the InChIKey of N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide?
The InChIKey is VOOGXAIGGCDCBV-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-7-8-27-19(13)20(25)22-21-11-16-5-6-18(26-4)17(10-16)12-24-15(3)9-14(2)23-24/h5-11H,12H2,1-4H3,(H,22,25)/b21-11-.
What are the key properties of N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide?
N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 5433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).