benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C22H20FN3O3S — CID 76582831

IUPACbenzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H20FN3O3S/c23-17-10-8-16(9-11-17)18-14-30-21(24-18)25-20(27)19-7-4-12-26(19)22(28)29-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2,(H,24,25,27)
InChIKeyDGUYKWGXWVCGFR-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.69
Rot. Bonds5

About benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76582831) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID76582831
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Namebenzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H20FN3O3S/c23-17-10-8-16(9-11-17)18-14-30-21(24-18)25-20(27)19-7-4-12-26(19)22(28)29-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2,(H,24,25,27)
InChIKeyDGUYKWGXWVCGFR-UHFFFAOYSA-N
XLogP4.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24738698
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl (2R)-2-[[4-[4-(pyrrolidin-3-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 24737744
benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316558
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl 2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316715
benzyl (2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1038969
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 25026752
N-benzyl-1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 24594905

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 76582831) is benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DGUYKWGXWVCGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-17-10-8-16(9-11-17)18-14-30-21(24-18)25-20(27)19-7-4-12-26(19)22(28)29-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2,(H,24,25,27).
What are the key properties of benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76582831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).