N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

C18H18F3N5O5S — CID 156549667

IUPACN-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOC(C#N)CC2)co1
InChIInChI=1S/C18H18F3N5O5S/c1-11-2-3-12(18(19,20)21)8-14(11)23-17-24-15(10-31-17)16(27)25-32(28,29)26-5-4-13(9-22)30-7-6-26/h2-3,8,10,13H,4-7H2,1H3,(H,23,24)(H,25,27)
InChIKeyFWSXZAFBKQTOHM-UHFFFAOYSA-N
MW473.43 g/mol
LogP2.33
Rot. Bonds5

About N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549667) has the molecular formula C18H18F3N5O5S and a molecular weight of 473.43 g/mol. Its IUPAC name is N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549667
Molecular FormulaC18H18F3N5O5S
Molecular Weight473.43 g/mol
Exact Mass473.10
IUPAC NameN-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCOC(C#N)CC2)co1
InChIInChI=1S/C18H18F3N5O5S/c1-11-2-3-12(18(19,20)21)8-14(11)23-17-24-15(10-31-17)16(27)25-32(28,29)26-5-4-13(9-22)30-7-6-26/h2-3,8,10,13H,4-7H2,1H3,(H,23,24)(H,25,27)
InChIKeyFWSXZAFBKQTOHM-UHFFFAOYSA-N
XLogP2.33
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549667) is N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(7-cyano-1,4-oxazepan-4-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)N2CCOC(C#N)CC2)co1.
What is the InChIKey of N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is FWSXZAFBKQTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O5S/c1-11-2-3-12(18(19,20)21)8-14(11)23-17-24-15(10-31-17)16(27)25-32(28,29)26-5-4-13(9-22)30-7-6-26/h2-3,8,10,13H,4-7H2,1H3,(H,23,24)(H,25,27).
What are the key properties of N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).