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

C22H23FN4O3S — CID 58390949

IUPAC2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1
InChIInChI=1S/C22H23FN4O3S/c1-2-3-12-27(21(30)17-6-4-5-7-18(17)23)22-26-25-20(31-22)16-10-8-15(9-11-16)13-24-14-19(28)29/h4-11,24H,2-3,12-14H2,1H3,(H,28,29)
InChIKeyNBYYZVWTHSGKSU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.97
Rot. Bonds10

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

2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid (PubChem CID 58390949) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
PubChem CID58390949
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1
InChIInChI=1S/C22H23FN4O3S/c1-2-3-12-27(21(30)17-6-4-5-7-18(17)23)22-26-25-20(31-22)16-10-8-15(9-11-16)13-24-14-19(28)29/h4-11,24H,2-3,12-14H2,1H3,(H,28,29)
InChIKeyNBYYZVWTHSGKSU-UHFFFAOYSA-N
XLogP3.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid with MolForge

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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-[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
3-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 45377797
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
N-butyl-N-[5-[4-(piperazin-1-ylmethyl)phenyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 70681008

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid (CID 58390949) is 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1.
What is the InChIKey of 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid?
The InChIKey is NBYYZVWTHSGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-2-3-12-27(21(30)17-6-4-5-7-18(17)23)22-26-25-20(31-22)16-10-8-15(9-11-16)13-24-14-19(28)29/h4-11,24H,2-3,12-14H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid?
2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 58390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).