1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18FN3O3S — CID 122093547

IUPAC1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C17H18FN3O3S/c1-17(14(22)23)6-7-21(10-17)16(24)20-15-19-9-12(25-15)8-11-4-2-3-5-13(11)18/h2-5,9H,6-8,10H2,1H3,(H,22,23)(H,19,20,24)
InChIKeyMOFQUGKYAJHWEX-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.20
Rot. Bonds4

About 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122093547) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122093547
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C17H18FN3O3S/c1-17(14(22)23)6-7-21(10-17)16(24)20-15-19-9-12(25-15)8-11-4-2-3-5-13(11)18/h2-5,9H,6-8,10H2,1H3,(H,22,23)(H,19,20,24)
InChIKeyMOFQUGKYAJHWEX-UHFFFAOYSA-N
XLogP3.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 164896241
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
3-methyl-1-[[5-(oxan-4-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094745
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119718760
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
1-[(2-fluorophenyl)methyl-methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149250
3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122093542

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122093547) is 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ncc(Cc3ccccc3F)s2)C1.
What is the InChIKey of 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MOFQUGKYAJHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-17(14(22)23)6-7-21(10-17)16(24)20-15-19-9-12(25-15)8-11-4-2-3-5-13(11)18/h2-5,9H,6-8,10H2,1H3,(H,22,23)(H,19,20,24).
What are the key properties of 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).