N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C18H24F3N5O4S — CID 143614615

IUPACN-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC/C=C\C=C/Cn1cc(C(=O)NCCNC(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H24F3N5O4S/c1-2-3-4-5-8-26-13-14(15(24-26)18(19,20)21)16(27)22-6-7-23-17(28)25-9-11-31(29,30)12-10-25/h2-5,13H,6-12H2,1H3,(H,22,27)(H,23,28)/b3-2-,5-4-
InChIKeyQVMNHCHJAUABFP-LDIADDGTSA-N
MW463.48 g/mol
LogP1.20
Rot. Bonds7

About N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 143614615) has the molecular formula C18H24F3N5O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID143614615
Molecular FormulaC18H24F3N5O4S
Molecular Weight463.48 g/mol
Exact Mass463.15
IUPAC NameN-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESC/C=C\C=C/Cn1cc(C(=O)NCCNC(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C18H24F3N5O4S/c1-2-3-4-5-8-26-13-14(15(24-26)18(19,20)21)16(27)22-6-7-23-17(28)25-9-11-31(29,30)12-10-25/h2-5,13H,6-12H2,1H3,(H,22,27)(H,23,28)/b3-2-,5-4-
InChIKeyQVMNHCHJAUABFP-LDIADDGTSA-N
XLogP1.20
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 143614615) is N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is C/C=C\C=C/Cn1cc(C(=O)NCCNC(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is QVMNHCHJAUABFP-LDIADDGTSA-N. The full InChI is InChI=1S/C18H24F3N5O4S/c1-2-3-4-5-8-26-13-14(15(24-26)18(19,20)21)16(27)22-6-7-23-17(28)25-9-11-31(29,30)12-10-25/h2-5,13H,6-12H2,1H3,(H,22,27)(H,23,28)/b3-2-,5-4-.
What are the key properties of N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 143614615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).