N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide

C30H23N5OS — CID 2815351

IUPACN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide
SMILESO=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H23N5OS/c36-29(21-34-25-15-7-9-17-27(25)37-28-18-10-8-16-26(28)34)32-31-19-23-20-35(24-13-5-2-6-14-24)33-30(23)22-11-3-1-4-12-22/h1-20H,21H2,(H,32,36)
InChIKeyQKSWVJFMOCJMDD-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.29
Rot. Bonds6

About N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide

N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide (PubChem CID 2815351) has the molecular formula C30H23N5OS and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide.

Molecular Properties

Compound NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide
PubChem CID2815351
Molecular FormulaC30H23N5OS
Molecular Weight501.62 g/mol
Exact Mass501.16
IUPAC NameN-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide
SMILESO=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H23N5OS/c36-29(21-34-25-15-7-9-17-27(25)37-28-18-10-8-16-26(28)34)32-31-19-23-20-35(24-13-5-2-6-14-24)33-30(23)22-11-3-1-4-12-22/h1-20H,21H2,(H,32,36)
InChIKeyQKSWVJFMOCJMDD-UHFFFAOYSA-N
XLogP6.29
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.29
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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Related Compounds

2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
2-(3-chlorophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 1043473
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7270875
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6309102
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The IUPAC name of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide (CID 2815351) is N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide.
What is the SMILES notation for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The canonical SMILES for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide is O=C(CN1c2ccccc2Sc2ccccc21)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide?
The InChIKey is QKSWVJFMOCJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5OS/c36-29(21-34-25-15-7-9-17-27(25)37-28-18-10-8-16-26(28)34)32-31-19-23-20-35(24-13-5-2-6-14-24)33-30(23)22-11-3-1-4-12-22/h1-20H,21H2,(H,32,36).
What are the key properties of N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide?
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide has a molecular weight of 501.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-phenothiazin-10-ylacetamide is sourced from PubChem (CID 2815351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).