N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C18H24F3N3O5S2 — CID 175468796

IUPACN-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC[S@@](=O)C1(CS(=O)(=O)C(C)C)CC(C(=O)Nc2nnc(C)o2)=CC=C1C(F)(F)F
InChIInChI=1S/C18H24F3N3O5S2/c1-5-8-30(26)17(10-31(27,28)11(2)3)9-13(6-7-14(17)18(19,20)21)15(25)22-16-24-23-12(4)29-16/h6-7,11H,5,8-10H2,1-4H3,(H,22,24,25)/t17?,30-/m1/s1
InChIKeyQYWCVCVQXWCMOX-JXBGQCIASA-N
MW483.53 g/mol
LogP2.86
Rot. Bonds8

About N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 175468796) has the molecular formula C18H24F3N3O5S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID175468796
Molecular FormulaC18H24F3N3O5S2
Molecular Weight483.53 g/mol
Exact Mass483.11
IUPAC NameN-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC[S@@](=O)C1(CS(=O)(=O)C(C)C)CC(C(=O)Nc2nnc(C)o2)=CC=C1C(F)(F)F
InChIInChI=1S/C18H24F3N3O5S2/c1-5-8-30(26)17(10-31(27,28)11(2)3)9-13(6-7-14(17)18(19,20)21)15(25)22-16-24-23-12(4)29-16/h6-7,11H,5,8-10H2,1-4H3,(H,22,24,25)/t17?,30-/m1/s1
InChIKeyQYWCVCVQXWCMOX-JXBGQCIASA-N
XLogP2.86
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,1-difluoroethyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 166124473
[2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)carbamoyl]-6-(trifluoromethyl)phenyl]methanesulfinic acid
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3,5-dibromo-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
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2-chloro-3-[(S)-cyclopropylsulfinyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 170648000
2,6-dihydroxy-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 107689655
2-amino-2-ethyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)butanamide
CID 21154901
2-ethylsulfonyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
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2-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)pyridine-3-carboxamide
CID 115569525
4-(bromomethyl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 102852138
2-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 175468796) is N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CCC[S@@](=O)C1(CS(=O)(=O)C(C)C)CC(C(=O)Nc2nnc(C)o2)=CC=C1C(F)(F)F.
What is the InChIKey of N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is QYWCVCVQXWCMOX-JXBGQCIASA-N. The full InChI is InChI=1S/C18H24F3N3O5S2/c1-5-8-30(26)17(10-31(27,28)11(2)3)9-13(6-7-14(17)18(19,20)21)15(25)22-16-24-23-12(4)29-16/h6-7,11H,5,8-10H2,1-4H3,(H,22,24,25)/t17?,30-/m1/s1.
What are the key properties of N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-(propan-2-ylsulfonylmethyl)-5-[(R)-propylsulfinyl]-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 175468796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).