N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

C20H24FN3O3S2 — CID 137461961

IUPACN-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)C2CCC2)[C@@H]1Cc1csc(-c2ccccc2F)n1
InChIInChI=1S/C20H24FN3O3S2/c1-29(26,27)23-17-9-10-24(20(25)13-5-4-6-13)18(17)11-14-12-28-19(22-14)15-7-2-3-8-16(15)21/h2-3,7-8,12-13,17-18,23H,4-6,9-11H2,1H3/t17-,18-/m1/s1
InChIKeyBYCQPVMYJVYAEK-QZTJIDSGSA-N
MW437.56 g/mol
LogP2.81
Rot. Bonds6

About N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461961) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461961
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC NameN-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)C2CCC2)[C@@H]1Cc1csc(-c2ccccc2F)n1
InChIInChI=1S/C20H24FN3O3S2/c1-29(26,27)23-17-9-10-24(20(25)13-5-4-6-13)18(17)11-14-12-28-19(22-14)15-7-2-3-8-16(15)21/h2-3,7-8,12-13,17-18,23H,4-6,9-11H2,1H3/t17-,18-/m1/s1
InChIKeyBYCQPVMYJVYAEK-QZTJIDSGSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461982
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
[3-amino-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 137471114
N-[2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137462102
[(2S,3S)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(methylsulfanylamino)pyrrolidin-1-yl]-cyclobutylmethanone
CID 146294637
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 171765116
1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
N-cyclopentyl-3-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]propanamide
CID 110332925
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137461961) is N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(C(=O)C2CCC2)[C@@H]1Cc1csc(-c2ccccc2F)n1.
What is the InChIKey of N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BYCQPVMYJVYAEK-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c1-29(26,27)23-17-9-10-24(20(25)13-5-4-6-13)18(17)11-14-12-28-19(22-14)15-7-2-3-8-16(15)21/h2-3,7-8,12-13,17-18,23H,4-6,9-11H2,1H3/t17-,18-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).