[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone

C23H24F2N4O3S — CID 22262766

IUPAC[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone
SMILESNc1c(C(=O)c2cccc(CCCN3CCS(=O)(=O)CC3)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O3S/c24-18-6-7-21(20(25)14-18)29-23(26)19(15-27-29)22(30)17-5-1-3-16(13-17)4-2-8-28-9-11-33(31,32)12-10-28/h1,3,5-7,13-15H,2,4,8-12,26H2
InChIKeyAMRXFYUNANOFPP-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.63
Rot. Bonds7

About [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone

[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone (PubChem CID 22262766) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone
PubChem CID22262766
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Name[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone
SMILESNc1c(C(=O)c2cccc(CCCN3CCS(=O)(=O)CC3)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O3S/c24-18-6-7-21(20(25)14-18)29-23(26)19(15-27-29)22(30)17-5-1-3-16(13-17)4-2-8-28-9-11-33(31,32)12-10-28/h1,3,5-7,13-15H,2,4,8-12,26H2
InChIKeyAMRXFYUNANOFPP-UHFFFAOYSA-N
XLogP2.63
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone?
The IUPAC name of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone (CID 22262766) is [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone.
What is the SMILES notation for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone?
The canonical SMILES for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone is Nc1c(C(=O)c2cccc(CCCN3CCS(=O)(=O)CC3)c2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone?
The InChIKey is AMRXFYUNANOFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c24-18-6-7-21(20(25)14-18)29-23(26)19(15-27-29)22(30)17-5-1-3-16(13-17)4-2-8-28-9-11-33(31,32)12-10-28/h1,3,5-7,13-15H,2,4,8-12,26H2.
What are the key properties of [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone?
[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone has a molecular weight of 474.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]phenyl]methanone is sourced from PubChem (CID 22262766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).