N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C22H26F3N5O6S — CID 69206132

IUPACN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(NC(=O)c1ncoc1C(F)(F)F)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C22H26F3N5O6S/c1-13(2)10-15(29-21(33)18-19(22(23,24)25)36-12-27-18)20(32)28-14-6-5-9-30(11-16(14)31)37(34,35)17-7-3-4-8-26-17/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,32)(H,29,33)/t14-,15?/m0/s1
InChIKeyHKSDHAJFJPLOCT-MLCCFXAWSA-N
MW545.54 g/mol
LogP1.77
Rot. Bonds8

About N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 69206132) has the molecular formula C22H26F3N5O6S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID69206132
Molecular FormulaC22H26F3N5O6S
Molecular Weight545.54 g/mol
Exact Mass545.16
IUPAC NameN-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CC(NC(=O)c1ncoc1C(F)(F)F)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C22H26F3N5O6S/c1-13(2)10-15(29-21(33)18-19(22(23,24)25)36-12-27-18)20(32)28-14-6-5-9-30(11-16(14)31)37(34,35)17-7-3-4-8-26-17/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,32)(H,29,33)/t14-,15?/m0/s1
InChIKeyHKSDHAJFJPLOCT-MLCCFXAWSA-N
XLogP1.77
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 69206132) is N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is CC(C)CC(NC(=O)c1ncoc1C(F)(F)F)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HKSDHAJFJPLOCT-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H26F3N5O6S/c1-13(2)10-15(29-21(33)18-19(22(23,24)25)36-12-27-18)20(32)28-14-6-5-9-30(11-16(14)31)37(34,35)17-7-3-4-8-26-17/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,32)(H,29,33)/t14-,15?/m0/s1.
What are the key properties of N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 69206132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).