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

C22H28F3N5O5S — CID 156548938

IUPAC2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIInChI=1S/C22H28F3N5O5S/c1-3-4-6-19(31)29-9-5-10-30(12-11-29)36(33,34)28-20(32)18-14-35-21(27-18)26-17-13-16(22(23,24)25)8-7-15(17)2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,27)(H,28,32)
InChIKeySBOICAOKMKFLOG-UHFFFAOYSA-N
MW531.56 g/mol
LogP3.44
Rot. Bonds8

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

2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (PubChem CID 156548938) has the molecular formula C22H28F3N5O5S and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
PubChem CID156548938
Molecular FormulaC22H28F3N5O5S
Molecular Weight531.56 g/mol
Exact Mass531.18
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIInChI=1S/C22H28F3N5O5S/c1-3-4-6-19(31)29-9-5-10-30(12-11-29)36(33,34)28-20(32)18-14-35-21(27-18)26-17-13-16(22(23,24)25)8-7-15(17)2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,27)(H,28,32)
InChIKeySBOICAOKMKFLOG-UHFFFAOYSA-N
XLogP3.44
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Nlrp3-IN-25
CID 156548931
US20230399319, Example 2-068
CID 156549519
US20230399319, Example 2-069
CID 156549522
US20230399319, Example 13
CID 156549528
US20230399319, Example 2-040
CID 156549535
US20230399319, Example 68
CID 156549577
US20230399319, Example 2-118
CID 156549587
US20230399319, Example 2-036
CID 156549697
US20230399319, Example 2-032
CID 156549700
US20230399319, Example 2-016
CID 156549734
US20230399319, Example 70
CID 156549815
US20230399319, Example 69
CID 156549817

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide (CID 156548938) is 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is CCCCC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1.
What is the InChIKey of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SBOICAOKMKFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O5S/c1-3-4-6-19(31)29-9-5-10-30(12-11-29)36(33,34)28-20(32)18-14-35-21(27-18)26-17-13-16(22(23,24)25)8-7-15(17)2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,27)(H,28,32).
What are the key properties of 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide?
2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(trifluoromethyl)anilino]-N-[(4-pentanoyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156548938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).