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

C22H24F3N7O4S — CID 156549759

IUPACN-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)[C@H](C)C2)co1
InChIInChI=1S/C22H24F3N7O4S/c1-14-5-6-16(22(23,24)25)11-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)31-9-4-10-32(15(2)12-31)20-26-7-3-8-27-20/h3,5-8,11,13,15H,4,9-10,12H2,1-2H3,(H,28,29)(H,30,33)/t15-/m1/s1
InChIKeyVCFIUPPYAKOHRT-OAHLLOKOSA-N
MW539.54 g/mol
LogP3.11
Rot. Bonds6

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

N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549759) has the molecular formula C22H24F3N7O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549759
Molecular FormulaC22H24F3N7O4S
Molecular Weight539.54 g/mol
Exact Mass539.16
IUPAC NameN-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)[C@H](C)C2)co1
InChIInChI=1S/C22H24F3N7O4S/c1-14-5-6-16(22(23,24)25)11-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)31-9-4-10-32(15(2)12-31)20-26-7-3-8-27-20/h3,5-8,11,13,15H,4,9-10,12H2,1-2H3,(H,28,29)(H,30,33)/t15-/m1/s1
InChIKeyVCFIUPPYAKOHRT-OAHLLOKOSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

Nlrp3-IN-25
CID 156548931
US20230399319, Example 2-032
CID 156549700
US20230399319, Example 2-016
CID 156549734
US20230399319, Example 70
CID 156549815
US20230399319, Example 2-030
CID 156549832
US20230399319, Example 2-003
CID 170442171
ALP-POS-d0876c20-17
CID 156906471
N-(2-(4-(oxazol-4-ylmethyl)piperazin-1-yl)-5-(trifluoro-methyl)phenyl)pyrimidine-4-carboxamide
CID 129032626
N-(2-(4-(oxazol-4-ylmethyl)piperazin-1-yl)-5-(trifluoro-methyl)phenyl)pyrimidine-2-carboxamide
CID 129032655
US20230399319, Example 2-006
CID 156548932
US20230399319, Example 2-183
CID 156548936
US20230399319, Example 2-182
CID 156548938

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549759) is N-[[(3R)-3-methyl-4-pyrimidin-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-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(c3ncccn3)[C@H](C)C2)co1.
What is the InChIKey of N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is VCFIUPPYAKOHRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N7O4S/c1-14-5-6-16(22(23,24)25)11-17(14)28-21-29-18(13-36-21)19(33)30-37(34,35)31-9-4-10-32(15(2)12-31)20-26-7-3-8-27-20/h3,5-8,11,13,15H,4,9-10,12H2,1-2H3,(H,28,29)(H,30,33)/t15-/m1/s1.
What are the key properties of N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[[(3R)-3-methyl-4-pyrimidin-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 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-methyl-4-pyrimidin-2-yl-1,4-diazepan-1-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).