N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C20H16F3N5OS — CID 4101625

IUPACN-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H16F3N5OS/c1-12(25-26-19(29)11-28-9-8-18(27-28)20(21,22)23)13-6-7-17-15(10-13)24-14-4-2-3-5-16(14)30-17/h2-10,24H,11H2,1H3,(H,26,29)
InChIKeyXVFPFRFTRBXORV-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.65
Rot. Bonds4

About N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 4101625) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID4101625
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC NameN-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H16F3N5OS/c1-12(25-26-19(29)11-28-9-8-18(27-28)20(21,22)23)13-6-7-17-15(10-13)24-14-4-2-3-5-16(14)30-17/h2-10,24H,11H2,1H3,(H,26,29)
InChIKeyXVFPFRFTRBXORV-UHFFFAOYSA-N
XLogP4.65
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 4101625) is N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is XVFPFRFTRBXORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-12(25-26-19(29)11-28-9-8-18(27-28)20(21,22)23)13-6-7-17-15(10-13)24-14-4-2-3-5-16(14)30-17/h2-10,24H,11H2,1H3,(H,26,29).
What are the key properties of N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 431.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 4101625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).