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

C27H33N3O3S — CID 58494131

IUPAC1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C)c2)n1
InChIInChI=1S/C27H33N3O3S/c1-5-22-21(16-30-13-11-19(12-14-30)27(31)32)7-6-8-23(22)25-28-26(34-29-25)20-9-10-24(18(4)15-20)33-17(2)3/h6-10,15,17,19H,5,11-14,16H2,1-4H3,(H,31,32)
InChIKeyBFYGOIUAJKWXGR-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.83
Rot. Bonds8

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

1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58494131) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID58494131
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C)c2)n1
InChIInChI=1S/C27H33N3O3S/c1-5-22-21(16-30-13-11-19(12-14-30)27(31)32)7-6-8-23(22)25-28-26(34-29-25)20-9-10-24(18(4)15-20)33-17(2)3/h6-10,15,17,19H,5,11-14,16H2,1-4H3,(H,31,32)
InChIKeyBFYGOIUAJKWXGR-UHFFFAOYSA-N
XLogP5.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 58494131) is 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C)c2)n1.
What is the InChIKey of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is BFYGOIUAJKWXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-22-21(16-30-13-11-19(12-14-30)27(31)32)7-6-8-23(22)25-28-26(34-29-25)20-9-10-24(18(4)15-20)33-17(2)3/h6-10,15,17,19H,5,11-14,16H2,1-4H3,(H,31,32).
What are the key properties of 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 479.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-3-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).