N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

C22H24F3N7O4S — CID 156549724

IUPACN-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccnc(N2CCCN(S(=O)(=O)NC(=O)c3coc(Nc4cc(C(F)(F)F)ccc4C)n3)CC2)n1
InChIInChI=1S/C22H24F3N7O4S/c1-14-4-5-16(22(23,24)25)12-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)32-9-3-8-31(10-11-32)20-26-7-6-15(2)27-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyYPZYTIKUTMPPTB-UHFFFAOYSA-N
MW539.54 g/mol
LogP3.03
Rot. Bonds6

About N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549724) has the molecular formula C22H24F3N7O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549724
Molecular FormulaC22H24F3N7O4S
Molecular Weight539.54 g/mol
Exact Mass539.16
IUPAC NameN-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccnc(N2CCCN(S(=O)(=O)NC(=O)c3coc(Nc4cc(C(F)(F)F)ccc4C)n3)CC2)n1
InChIInChI=1S/C22H24F3N7O4S/c1-14-4-5-16(22(23,24)25)12-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)32-9-3-8-31(10-11-32)20-26-7-6-15(2)27-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyYPZYTIKUTMPPTB-UHFFFAOYSA-N
XLogP3.03
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549724) is N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is Cc1ccnc(N2CCCN(S(=O)(=O)NC(=O)c3coc(Nc4cc(C(F)(F)F)ccc4C)n3)CC2)n1.
What is the InChIKey of N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is YPZYTIKUTMPPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O4S/c1-14-4-5-16(22(23,24)25)12-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)32-9-3-8-31(10-11-32)20-26-7-6-15(2)27-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).