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

C23H26N6O4 — CID 142610643

IUPACtrans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-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)c1CNc1ncnc(C2CC2)n1
InChIInChI=1S/C23H26N6O4/c1-13-18(11-25-23-27-12-26-21(28-23)14-5-6-14)20(33-29-13)19-8-7-17(10-24-19)32-16-4-2-3-15(9-16)22(30)31/h7-8,10,12,14-16H,2-6,9,11H2,1H3,(H,30,31)(H,25,26,27,28)/t15-,16-/m0/s1
InChIKeyJTQPEWHQMHFXGA-HOTGVXAUSA-N
MW450.50 g/mol
LogP3.74
Rot. Bonds8

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

trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 142610643) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID142610643
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Nametrans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-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)c1CNc1ncnc(C2CC2)n1
InChIInChI=1S/C23H26N6O4/c1-13-18(11-25-23-27-12-26-21(28-23)14-5-6-14)20(33-29-13)19-8-7-17(10-24-19)32-16-4-2-3-15(9-16)22(30)31/h7-8,10,12,14-16H,2-6,9,11H2,1H3,(H,30,31)(H,25,26,27,28)/t15-,16-/m0/s1
InChIKeyJTQPEWHQMHFXGA-HOTGVXAUSA-N
XLogP3.74
TPSA136.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
trans-(1S,3S)-3-[[6-[3-methyl-4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155187522
(3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153675
trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153823
(1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid
CID 142610679
trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 142610672
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153718
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
3-[[4-methyl-6-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144214
1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
CID 142610736
trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 157370223

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 142610643) is trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-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)c1CNc1ncnc(C2CC2)n1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is JTQPEWHQMHFXGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-13-18(11-25-23-27-12-26-21(28-23)14-5-6-14)20(33-29-13)19-8-7-17(10-24-19)32-16-4-2-3-15(9-16)22(30)31/h7-8,10,12,14-16H,2-6,9,11H2,1H3,(H,30,31)(H,25,26,27,28)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142610643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).