1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H27FN4O3S — CID 167478574

IUPAC1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C1(F)CC1
InChIInChI=1S/C23H27FN4O3S/c1-14-19(32-13-26-14)17-7-5-16(6-8-17)12-25-21(30)18-4-3-11-28(18)22(31)20(27-15(2)29)23(24)9-10-23/h5-8,13,18,20H,3-4,9-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyKCOGXIHBEQFAIS-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.73
Rot. Bonds7

About 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167478574) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167478574
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C1(F)CC1
InChIInChI=1S/C23H27FN4O3S/c1-14-19(32-13-26-14)17-7-5-16(6-8-17)12-25-21(30)18-4-3-11-28(18)22(31)20(27-15(2)29)23(24)9-10-23/h5-8,13,18,20H,3-4,9-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyKCOGXIHBEQFAIS-UHFFFAOYSA-N
XLogP2.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 167478409
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide
CID 156754357
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
(2S,4R)-1-[(2R)-2-(1-fluorocyclopropyl)-2-(propan-2-ylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166564835
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
1-(2-formamidoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146519093
1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170575488
1-(3-methyl-2-pyridin-2-ylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139571998

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167478574) is 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C1(F)CC1.
What is the InChIKey of 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KCOGXIHBEQFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-19(32-13-26-14)17-7-5-16(6-8-17)12-25-21(30)18-4-3-11-28(18)22(31)20(27-15(2)29)23(24)9-10-23/h5-8,13,18,20H,3-4,9-12H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-2-(1-fluorocyclopropyl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167478574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).