N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide

C16H26FN3O3S — CID 128994573

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)C(C)(CO)CO)cs1
InChIInChI=1S/C16H26FN3O3S/c1-11-18-13(8-24-11)6-20-5-12(17)4-14(20)7-19(3)15(23)16(2,9-21)10-22/h8,12,14,21-22H,4-7,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyLBDRWQUFEWKZKT-JSGCOSHPSA-N
MW359.47 g/mol
LogP0.81
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide (PubChem CID 128994573) has the molecular formula C16H26FN3O3S and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide
PubChem CID128994573
Molecular FormulaC16H26FN3O3S
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)C(C)(CO)CO)cs1
InChIInChI=1S/C16H26FN3O3S/c1-11-18-13(8-24-11)6-20-5-12(17)4-14(20)7-19(3)15(23)16(2,9-21)10-22/h8,12,14,21-22H,4-7,9-10H2,1-3H3/t12-,14-/m0/s1
InChIKeyLBDRWQUFEWKZKT-JSGCOSHPSA-N
XLogP0.81
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide (CID 128994573) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)C(=O)C(C)(CO)CO)cs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide?
The InChIKey is LBDRWQUFEWKZKT-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H26FN3O3S/c1-11-18-13(8-24-11)6-20-5-12(17)4-14(20)7-19(3)15(23)16(2,9-21)10-22/h8,12,14,21-22H,4-7,9-10H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide has a molecular weight of 359.47 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-(hydroxymethyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 128994573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).