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

C26H30ClN3O3S — CID 54577369

IUPAC1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid
SMILESCCc1c(CN2CCCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C26H30ClN3O3S/c1-4-20-18(14-30-12-6-8-19(15-30)26(31)32)7-5-9-21(20)25-29-28-24(34-25)17-10-11-23(22(27)13-17)33-16(2)3/h5,7,9-11,13,16,19H,4,6,8,12,14-15H2,1-3H3,(H,31,32)
InChIKeyXTJROJUIGRMRBC-UHFFFAOYSA-N
MW500.06 g/mol
LogP6.17
Rot. Bonds8

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

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 54577369) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid
PubChem CID54577369
Molecular FormulaC26H30ClN3O3S
Molecular Weight500.06 g/mol
Exact Mass499.17
IUPAC Name1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid
SMILESCCc1c(CN2CCCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C26H30ClN3O3S/c1-4-20-18(14-30-12-6-8-19(15-30)26(31)32)7-5-9-21(20)25-29-28-24(34-25)17-10-11-23(22(27)13-17)33-16(2)3/h5,7,9-11,13,16,19H,4,6,8,12,14-15H2,1-3H3,(H,31,32)
InChIKeyXTJROJUIGRMRBC-UHFFFAOYSA-N
XLogP6.17
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 127028149
5-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1h-isoindole trifluoroacetic acid salt
CID 49841926
[6-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl] 2,2,2-trifluoroacetate
CID 57506013
3-[4-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 66981745
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981774
4-[4-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 66981879
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981892
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981909
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981961
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982093
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982097
6-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-5-methyl-1,2,3,4-tetrahydroisoquinoline trifluoroacetate
CID 67285071

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid (CID 54577369) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid is CCc1c(CN2CCCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is XTJROJUIGRMRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-4-20-18(14-30-12-6-8-19(15-30)26(31)32)7-5-9-21(20)25-29-28-24(34-25)17-10-11-23(22(27)13-17)33-16(2)3/h5,7,9-11,13,16,19H,4,6,8,12,14-15H2,1-3H3,(H,31,32).
What are the key properties of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid?
1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 500.06 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54577369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).