N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

C28H21N5OS — CID 170458899

IUPACN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H21N5OS/c1-19-11-13-20(14-12-19)24-18-35-28(30-24)31-29-16-22-17-33(23-8-3-2-4-9-23)32-27(22)26-15-21-7-5-6-10-25(21)34-26/h2-18H,1H3,(H,30,31)/b29-16+
InChIKeySAMDFVQZEUJFDV-MUFRIFMGSA-N
MW475.58 g/mol
LogP7.16
Rot. Bonds6

About N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 170458899) has the molecular formula C28H21N5OS and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID170458899
Molecular FormulaC28H21N5OS
Molecular Weight475.58 g/mol
Exact Mass475.15
IUPAC NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C28H21N5OS/c1-19-11-13-20(14-12-19)24-18-35-28(30-24)31-29-16-22-17-33(23-8-3-2-4-9-23)32-27(22)26-15-21-7-5-6-10-25(21)34-26/h2-18H,1H3,(H,30,31)/b29-16+
InChIKeySAMDFVQZEUJFDV-MUFRIFMGSA-N
XLogP7.16
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 57.16
H-Bond Donors ≤ 51
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

4-(1,3-Dimethylpyrazol-4-yl)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-7-amine
CID 66761102
2-Thieno[2,3-c]pyridin-3-yl-4-(1,3,5-trimethylpyrazol-4-yl)furo[2,3-c]pyridin-7-amine
CID 66759463
4-(1,5-Dimethylpyrazol-4-yl)-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-7-amine
CID 66761050
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 6023798
(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 52944654
4-(1-Benzofuran-2-yl)-2-[5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 2525051
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 9654452
5-(1-Benzofuran-2-yl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
CID 49844998
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-amine
CID 127031706
4-(1-benzofuran-2-yl)-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
CID 76329790
N-(4-(benzofuran-2-yl)thiazol-2-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 16952894
N-(4-(benzofuran-2-yl)thiazol-2-yl)-1-ethyl-5-methyl-1H-pyrazole-3-carboxamide
CID 25855666

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (CID 170458899) is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is SAMDFVQZEUJFDV-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H21N5OS/c1-19-11-13-20(14-12-19)24-18-35-28(30-24)31-29-16-22-17-33(23-8-3-2-4-9-23)32-27(22)26-15-21-7-5-6-10-25(21)34-26/h2-18H,1H3,(H,30,31)/b29-16+.
What are the key properties of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 475.58 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 170458899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).