1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C23H25N5O3S — CID 45377940

IUPAC1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1cccnc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H25N5O3S/c1-2-3-11-28(21(29)18-5-4-10-24-12-18)23-26-25-20(32-23)17-8-6-16(7-9-17)13-27-14-19(15-27)22(30)31/h4-10,12,19H,2-3,11,13-15H2,1H3,(H,30,31)
InChIKeyDVXYNNFOFRJRHX-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.56
Rot. Bonds9

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

1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45377940) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID45377940
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1cccnc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C23H25N5O3S/c1-2-3-11-28(21(29)18-5-4-10-24-12-18)23-26-25-20(32-23)17-8-6-16(7-9-17)13-27-14-19(15-27)22(30)31/h4-10,12,19H,2-3,11,13-15H2,1H3,(H,30,31)
InChIKeyDVXYNNFOFRJRHX-UHFFFAOYSA-N
XLogP3.56
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45377940) is 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCN(C(=O)c1cccnc1)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DVXYNNFOFRJRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-2-3-11-28(21(29)18-5-4-10-24-12-18)23-26-25-20(32-23)17-8-6-16(7-9-17)13-27-14-19(15-27)22(30)31/h4-10,12,19H,2-3,11,13-15H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 451.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[butyl(pyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).