N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide

C24H31F2N3O4S — CID 68540574

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Nc2ccc(CC(C)C)cc21
InChIInChI=1S/C24H31F2N3O4S/c1-14(2)6-16-4-5-21-20(9-16)23(13-34(32,33)29-21)27-12-24(31)22(28-15(3)30)10-17-7-18(25)11-19(26)8-17/h4-5,7-9,11,14,22-24,27,29,31H,6,10,12-13H2,1-3H3,(H,28,30)
InChIKeyKZFDRYFNZRRUMA-UHFFFAOYSA-N
MW495.59 g/mol
LogP2.66
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68540574) has the molecular formula C24H31F2N3O4S and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide
PubChem CID68540574
Molecular FormulaC24H31F2N3O4S
Molecular Weight495.59 g/mol
Exact Mass495.20
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Nc2ccc(CC(C)C)cc21
InChIInChI=1S/C24H31F2N3O4S/c1-14(2)6-16-4-5-21-20(9-16)23(13-34(32,33)29-21)27-12-24(31)22(28-15(3)30)10-17-7-18(25)11-19(26)8-17/h4-5,7-9,11,14,22-24,27,29,31H,6,10,12-13H2,1-3H3,(H,28,30)
InChIKeyKZFDRYFNZRRUMA-UHFFFAOYSA-N
XLogP2.66
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide (CID 68540574) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CS(=O)(=O)Nc2ccc(CC(C)C)cc21.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is KZFDRYFNZRRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O4S/c1-14(2)6-16-4-5-21-20(9-16)23(13-34(32,33)29-21)27-12-24(31)22(28-15(3)30)10-17-7-18(25)11-19(26)8-17/h4-5,7-9,11,14,22-24,27,29,31H,6,10,12-13H2,1-3H3,(H,28,30).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 495.59 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[6-(2-methylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).