3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid

C23H25FN4O3S — CID 45377797

IUPAC3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1
InChIInChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)15-25-13-12-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30)
InChIKeyXPQGTRDEACAYGN-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.36
Rot. Bonds11

About 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 45377797) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
PubChem CID45377797
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1
InChIInChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)15-25-13-12-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30)
InChIKeyXPQGTRDEACAYGN-UHFFFAOYSA-N
XLogP4.36
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[5-[Benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45377248
1-(4-(5-(n-Butyl-2-fluorobenzamido)-1,3,4-thiadiazol-2-yl)benzyl)azetidine-3-carboxylic acid
CID 45377662
1-[[4-[5-[Butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58390859
1-[[4-[5-[Cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376040
1-[[4-[5-[(2-Fluorobenzoyl)-(3-methylbutyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376041
1-[[4-[5-[(2-Fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376042
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
1-[[4-[5-[Ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378095
1-[[4-[5-[(2-Fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378098
1-[[4-[5-[Butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58390822
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58390878
2-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
CID 58390949

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid (CID 45377797) is 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCCC(=O)O)cc2)s1.
What is the InChIKey of 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is XPQGTRDEACAYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)15-25-13-12-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30).
What are the key properties of 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 45377797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).