1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid

C24H24ClFN4O3S — CID 58390928

IUPAC1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIInChI=1S/C24H24ClFN4O3S/c1-2-30(22(31)18-4-3-5-19(25)20(18)26)24-28-27-21(34-24)16-8-6-15(7-9-16)14-29-12-10-17(11-13-29)23(32)33/h3-9,17H,2,10-14H2,1H3,(H,32,33)
InChIKeyZLWHBJGPGQBLJN-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.96
Rot. Bonds7

About 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58390928) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID58390928
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC Name1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIInChI=1S/C24H24ClFN4O3S/c1-2-30(22(31)18-4-3-5-19(25)20(18)26)24-28-27-21(34-24)16-8-6-15(7-9-16)14-29-12-10-17(11-13-29)23(32)33/h3-9,17H,2,10-14H2,1H3,(H,32,33)
InChIKeyZLWHBJGPGQBLJN-UHFFFAOYSA-N
XLogP4.96
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 58390928) is 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ZLWHBJGPGQBLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-2-30(22(31)18-4-3-5-19(25)20(18)26)24-28-27-21(34-24)16-8-6-15(7-9-16)14-29-12-10-17(11-13-29)23(32)33/h3-9,17H,2,10-14H2,1H3,(H,32,33).
What are the key properties of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 503.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58390928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).