1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid

C23H29F3N4O3S — CID 66697703

IUPAC1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C23H29F3N4O3S/c1-5-6-9-30-21(34-20(28-30)22(2,3)4)27-18(31)17-10-16(23(24,25)26)8-7-14(17)11-29-12-15(13-29)19(32)33/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,32,33)/b27-21-
InChIKeyRPSRUEIOBXYQFQ-MEFGMAGPSA-N
MW498.57 g/mol
LogP4.32
Rot. Bonds7

About 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 66697703) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID66697703
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C23H29F3N4O3S/c1-5-6-9-30-21(34-20(28-30)22(2,3)4)27-18(31)17-10-16(23(24,25)26)8-7-14(17)11-29-12-15(13-29)19(32)33/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,32,33)/b27-21-
InChIKeyRPSRUEIOBXYQFQ-MEFGMAGPSA-N
XLogP4.32
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide
CID 45111571
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
CID 75093111
amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate
CID 45110977
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
CID 68621779
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[(3-methyl-4-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 130877844
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
CID 66697700
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
CID 66643166

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 66697703) is 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RPSRUEIOBXYQFQ-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-5-6-9-30-21(34-20(28-30)22(2,3)4)27-18(31)17-10-16(23(24,25)26)8-7-14(17)11-29-12-15(13-29)19(32)33/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,32,33)/b27-21-.
What are the key properties of 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 498.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 66697703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).