trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H29N3O6S — CID 142610742

IUPACtrans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-17-22(16-27-35(31,32)13-12-18-6-3-2-4-7-18)24(34-28-17)23-11-10-21(15-26-23)33-20-9-5-8-19(14-20)25(29)30/h2-4,6-7,10-11,15,19-20,27H,5,8-9,12-14,16H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyQKSJVTLSJOQVME-PMACEKPBSA-N
MW499.59 g/mol
LogP3.73
Rot. Bonds10

About trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 142610742) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID142610742
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C25H29N3O6S/c1-17-22(16-27-35(31,32)13-12-18-6-3-2-4-7-18)24(34-28-17)23-11-10-21(15-26-23)33-20-9-5-8-19(14-20)25(29)30/h2-4,6-7,10-11,15,19-20,27H,5,8-9,12-14,16H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyQKSJVTLSJOQVME-PMACEKPBSA-N
XLogP3.73
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 142610742) is trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNS(=O)(=O)CCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is QKSJVTLSJOQVME-PMACEKPBSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-22(16-27-35(31,32)13-12-18-6-3-2-4-7-18)24(34-28-17)23-11-10-21(15-26-23)33-20-9-5-8-19(14-20)25(29)30/h2-4,6-7,10-11,15,19-20,27H,5,8-9,12-14,16H2,1H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 499.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[3-methyl-4-[(2-phenylethylsulfonylamino)methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142610742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).