2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid

C18H29N3O5S — CID 163547474

IUPAC2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid
SMILESCN(Cc1noc([C@@]2(CC(=O)O)CC2CCC2CCCCC2)n1)S(C)(=O)=O
InChIInChI=1S/C18H29N3O5S/c1-21(27(2,24)25)12-15-19-17(26-20-15)18(11-16(22)23)10-14(18)9-8-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3,(H,22,23)/t14?,18-/m1/s1
InChIKeyFGGXCRXNTBKHSJ-XPKAQORNSA-N
MW399.51 g/mol
LogP2.55
Rot. Bonds9

About 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid

2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid (PubChem CID 163547474) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid
PubChem CID163547474
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid
SMILESCN(Cc1noc([C@@]2(CC(=O)O)CC2CCC2CCCCC2)n1)S(C)(=O)=O
InChIInChI=1S/C18H29N3O5S/c1-21(27(2,24)25)12-15-19-17(26-20-15)18(11-16(22)23)10-14(18)9-8-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3,(H,22,23)/t14?,18-/m1/s1
InChIKeyFGGXCRXNTBKHSJ-XPKAQORNSA-N
XLogP2.55
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid?
The IUPAC name of 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid (CID 163547474) is 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid is CN(Cc1noc([C@@]2(CC(=O)O)CC2CCC2CCCCC2)n1)S(C)(=O)=O.
What is the InChIKey of 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid?
The InChIKey is FGGXCRXNTBKHSJ-XPKAQORNSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-21(27(2,24)25)12-15-19-17(26-20-15)18(11-16(22)23)10-14(18)9-8-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3,(H,22,23)/t14?,18-/m1/s1.
What are the key properties of 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid?
2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid has a molecular weight of 399.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(2-cyclohexylethyl)-1-[3-[[methyl(methylsulfonyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 163547474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).