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

C19H22F3N5O5S — CID 156549700

IUPACN-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIInChI=1S/C19H22F3N5O5S/c1-12-4-5-14(19(20,21)22)10-15(12)23-18-24-16(11-32-18)17(29)25-33(30,31)27-7-3-6-26(8-9-27)13(2)28/h4-5,10-11H,3,6-9H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyDGJLHUJPHIKPOH-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.27
Rot. Bonds5

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

N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549700) has the molecular formula C19H22F3N5O5S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549700
Molecular FormulaC19H22F3N5O5S
Molecular Weight489.48 g/mol
Exact Mass489.13
IUPAC NameN-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1
InChIInChI=1S/C19H22F3N5O5S/c1-12-4-5-14(19(20,21)22)10-15(12)23-18-24-16(11-32-18)17(29)25-33(30,31)27-7-3-6-26(8-9-27)13(2)28/h4-5,10-11H,3,6-9H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyDGJLHUJPHIKPOH-UHFFFAOYSA-N
XLogP2.27
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549700) is N-[(4-acetyl-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-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is CC(=O)N1CCCN(S(=O)(=O)NC(=O)c2coc(Nc3cc(C(F)(F)F)ccc3C)n2)CC1.
What is the InChIKey of N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is DGJLHUJPHIKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O5S/c1-12-4-5-14(19(20,21)22)10-15(12)23-18-24-16(11-32-18)17(29)25-33(30,31)27-7-3-6-26(8-9-27)13(2)28/h4-5,10-11H,3,6-9H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).