1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid

C27H30N4O3S — CID 54579591

IUPAC1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C27H30N4O3S/c1-4-22-20(16-31-12-10-18(11-13-31)27(32)33)6-5-7-23(22)25-29-26(35-30-25)19-8-9-24(34-17(2)3)21(14-19)15-28/h5-9,14,17-18H,4,10-13,16H2,1-3H3,(H,32,33)
InChIKeyVEZJPBQARVHNCD-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.39
Rot. Bonds8

About 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid

1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 54579591) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid
PubChem CID54579591
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C27H30N4O3S/c1-4-22-20(16-31-12-10-18(11-13-31)27(32)33)6-5-7-23(22)25-29-26(35-30-25)19-8-9-24(34-17(2)3)21(14-19)15-28/h5-9,14,17-18H,4,10-13,16H2,1-3H3,(H,32,33)
InChIKeyVEZJPBQARVHNCD-UHFFFAOYSA-N
XLogP5.39
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid (CID 54579591) is 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid is CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VEZJPBQARVHNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-4-22-20(16-31-12-10-18(11-13-31)27(32)33)6-5-7-23(22)25-29-26(35-30-25)19-8-9-24(34-17(2)3)21(14-19)15-28/h5-9,14,17-18H,4,10-13,16H2,1-3H3,(H,32,33).
What are the key properties of 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid?
1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 490.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54579591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).