N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C21H28FN7O3S — CID 126567239

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C21H28FN7O3S/c22-18-3-1-17(2-4-18)19-15-24-26-21(25-19)29-9-7-28(8-10-29)16-20(30)23-5-6-27-11-13-33(31,32)14-12-27/h1-4,15H,5-14,16H2,(H,23,30)
InChIKeyCHRFOZNTUARHDV-UHFFFAOYSA-N
MW477.57 g/mol
LogP-0.35
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567239) has the molecular formula C21H28FN7O3S and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567239
Molecular FormulaC21H28FN7O3S
Molecular Weight477.57 g/mol
Exact Mass477.20
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C21H28FN7O3S/c22-18-3-1-17(2-4-18)19-15-24-26-21(25-19)29-9-7-28(8-10-29)16-20(30)23-5-6-27-11-13-33(31,32)14-12-27/h1-4,15H,5-14,16H2,(H,23,30)
InChIKeyCHRFOZNTUARHDV-UHFFFAOYSA-N
XLogP-0.35
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 126567239) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is CHRFOZNTUARHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O3S/c22-18-3-1-17(2-4-18)19-15-24-26-21(25-19)29-9-7-28(8-10-29)16-20(30)23-5-6-27-11-13-33(31,32)14-12-27/h1-4,15H,5-14,16H2,(H,23,30).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 477.57 g/mol, XLogP of -0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 126567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).