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

C25H29N3O5S — CID 155678006

IUPACtrans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(C)c2CNS(=O)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H29N3O5S/c1-16-21(14-26-34(31)15-18-7-4-3-5-8-18)24(33-28-16)22-11-12-23(17(2)27-22)32-20-10-6-9-19(13-20)25(29)30/h3-5,7-8,11-12,19-20,26H,6,9-10,13-15H2,1-2H3,(H,29,30)/t19-,20-,34?/m0/s1
InChIKeyWLVHYMSQFLMHEO-FILNNYQLSA-N
MW483.59 g/mol
LogP4.33
Rot. Bonds9

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

trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155678006) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID155678006
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nametrans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2onc(C)c2CNS(=O)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H29N3O5S/c1-16-21(14-26-34(31)15-18-7-4-3-5-8-18)24(33-28-16)22-11-12-23(17(2)27-22)32-20-10-6-9-19(13-20)25(29)30/h3-5,7-8,11-12,19-20,26H,6,9-10,13-15H2,1-2H3,(H,29,30)/t19-,20-,34?/m0/s1
InChIKeyWLVHYMSQFLMHEO-FILNNYQLSA-N
XLogP4.33
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155678006) is trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2onc(C)c2CNS(=O)Cc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is WLVHYMSQFLMHEO-FILNNYQLSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-16-21(14-26-34(31)15-18-7-4-3-5-8-18)24(33-28-16)22-11-12-23(17(2)27-22)32-20-10-6-9-19(13-20)25(29)30/h3-5,7-8,11-12,19-20,26H,6,9-10,13-15H2,1-2H3,(H,29,30)/t19-,20-,34?/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).