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

C26H29FN4O3S — CID 45377937

IUPAC1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIInChI=1S/C26H29FN4O3S/c1-2-3-14-31(24(32)21-6-4-5-7-22(21)27)26-29-28-23(35-26)19-10-8-18(9-11-19)17-30-15-12-20(13-16-30)25(33)34/h4-11,20H,2-3,12-17H2,1H3,(H,33,34)
InChIKeyAUALREYQFIXVCC-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.09
Rot. Bonds9

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

1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 45377937) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID45377937
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1
InChIInChI=1S/C26H29FN4O3S/c1-2-3-14-31(24(32)21-6-4-5-7-22(21)27)26-29-28-23(35-26)19-10-8-18(9-11-19)17-30-15-12-20(13-16-30)25(33)34/h4-11,20H,2-3,12-17H2,1H3,(H,33,34)
InChIKeyAUALREYQFIXVCC-UHFFFAOYSA-N
XLogP5.09
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 51038025
1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-ethylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 58390928
1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide
CID 67231300
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
CID 67051910
1-[2-[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]ethyl]piperidine-4-carboxylic acid
CID 174647310
1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid
CID 51035534
N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 67232133
[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate
CID 87317318
formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate
CID 87548840
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
1-[[4-[5-[butyl-[(2-chloro-3-pyridinyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 87250334

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 45377937) is 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is AUALREYQFIXVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-2-3-14-31(24(32)21-6-4-5-7-22(21)27)26-29-28-23(35-26)19-10-8-18(9-11-19)17-30-15-12-20(13-16-30)25(33)34/h4-11,20H,2-3,12-17H2,1H3,(H,33,34).
What are the key properties of 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45377937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).