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

C25H25N5O4S — CID 155187522

IUPACtrans-(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
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNc1nc(-c2ccccc2)ns1
InChIInChI=1S/C25H25N5O4S/c1-15-20(14-27-25-28-23(30-35-25)16-6-3-2-4-7-16)22(34-29-15)21-11-10-19(13-26-21)33-18-9-5-8-17(12-18)24(31)32/h2-4,6-7,10-11,13,17-18H,5,8-9,12,14H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyYGMBKKXOQLZRPP-ROUUACIJSA-N
MW491.57 g/mol
LogP5.20
Rot. Bonds8

About 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

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 (PubChem CID 155187522) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID155187522
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Nametrans-(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
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNc1nc(-c2ccccc2)ns1
InChIInChI=1S/C25H25N5O4S/c1-15-20(14-27-25-28-23(30-35-25)16-6-3-2-4-7-16)22(34-29-15)21-11-10-19(13-26-21)33-18-9-5-8-17(12-18)24(31)32/h2-4,6-7,10-11,13,17-18H,5,8-9,12,14H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyYGMBKKXOQLZRPP-ROUUACIJSA-N
XLogP5.20
TPSA123.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNc1nc(-c2ccccc2)ns1.
What is the InChIKey of 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?
The InChIKey is YGMBKKXOQLZRPP-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-15-20(14-27-25-28-23(30-35-25)16-6-3-2-4-7-16)22(34-29-15)21-11-10-19(13-26-21)33-18-9-5-8-17(12-18)24(31)32/h2-4,6-7,10-11,13,17-18H,5,8-9,12,14H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.57 g/mol, XLogP of 5.20, 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-[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 is sourced from PubChem (CID 155187522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).