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

C25H23FN4O4S — CID 87548840

IUPACformyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESO=COC(=O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIInChI=1S/C25H23FN4O4S/c26-21-4-2-1-3-20(21)23(32)30(12-17-5-6-17)25-28-27-22(35-25)18-9-7-16(8-10-18)11-29-13-19(14-29)24(33)34-15-31/h1-4,7-10,15,17,19H,5-6,11-14H2
InChIKeyFYTSZLPISPYSKP-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.53
Rot. Bonds9

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

formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 87548840) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameformyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID87548840
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Nameformyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESO=COC(=O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1
InChIInChI=1S/C25H23FN4O4S/c26-21-4-2-1-3-20(21)23(32)30(12-17-5-6-17)25-28-27-22(35-25)18-9-7-16(8-10-18)11-29-13-19(14-29)24(33)34-15-31/h1-4,7-10,15,17,19H,5-6,11-14H2
InChIKeyFYTSZLPISPYSKP-UHFFFAOYSA-N
XLogP3.53
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate (CID 87548840) is formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate is O=COC(=O)C1CN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4ccccc4F)s3)cc2)C1.
What is the InChIKey of formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is FYTSZLPISPYSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c26-21-4-2-1-3-20(21)23(32)30(12-17-5-6-17)25-28-27-22(35-25)18-9-7-16(8-10-18)11-29-13-19(14-29)24(33)34-15-31/h1-4,7-10,15,17,19H,5-6,11-14H2.
What are the key properties of formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate?
formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 1-[[4-[5-[cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 87548840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).