1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid

C27H31FN4O4S — CID 67051700

IUPAC1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C27H31FN4O4S/c1-4-32(25(33)21-9-5-6-10-22(21)28)27-30-29-24(37-27)20-14-17(2)23(18(3)15-20)36-13-12-31-11-7-8-19(16-31)26(34)35/h5-6,9-10,14-15,19H,4,7-8,11-13,16H2,1-3H3,(H,34,35)
InChIKeyXCMNYBJOAYJAMQ-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.80
Rot. Bonds9

About 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid

1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 67051700) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID67051700
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C27H31FN4O4S/c1-4-32(25(33)21-9-5-6-10-22(21)28)27-30-29-24(37-27)20-14-17(2)23(18(3)15-20)36-13-12-31-11-7-8-19(16-31)26(34)35/h5-6,9-10,14-15,19H,4,7-8,11-13,16H2,1-3H3,(H,34,35)
InChIKeyXCMNYBJOAYJAMQ-UHFFFAOYSA-N
XLogP4.80
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid (CID 67051700) is 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid is CCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is XCMNYBJOAYJAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-4-32(25(33)21-9-5-6-10-22(21)28)27-30-29-24(37-27)20-14-17(2)23(18(3)15-20)36-13-12-31-11-7-8-19(16-31)26(34)35/h5-6,9-10,14-15,19H,4,7-8,11-13,16H2,1-3H3,(H,34,35).
What are the key properties of 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67051700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).