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

C24H23FN4O3S — CID 45376040

IUPAC1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIInChI=1S/C24H23FN4O3S/c25-20-4-2-1-3-19(20)22(30)29(12-16-5-6-16)24-27-26-21(33-24)17-9-7-15(8-10-17)11-28-13-18(14-28)23(31)32/h1-4,7-10,16,18H,5-6,11-14H2,(H,31,32)
InChIKeyKBNHRFRZVKOQKB-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.92
Rot. Bonds8

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

1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 45376040) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID45376040
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIInChI=1S/C24H23FN4O3S/c25-20-4-2-1-3-19(20)22(30)29(12-16-5-6-16)24-27-26-21(33-24)17-9-7-15(8-10-17)11-28-13-18(14-28)23(31)32/h1-4,7-10,16,18H,5-6,11-14H2,(H,31,32)
InChIKeyKBNHRFRZVKOQKB-UHFFFAOYSA-N
XLogP3.92
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 45376040) is 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KBNHRFRZVKOQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c25-20-4-2-1-3-19(20)22(30)29(12-16-5-6-16)24-27-26-21(33-24)17-9-7-15(8-10-17)11-28-13-18(14-28)23(31)32/h1-4,7-10,16,18H,5-6,11-14H2,(H,31,32).
What are the key properties of 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 45376040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).