N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide

C12H17FN4O2S — CID 128974467

IUPACN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C12H17FN4O2S/c1-7-10(6-20-16-7)12(19)15-3-9-2-8(13)4-17(9)5-11(14)18/h6,8-9H,2-5H2,1H3,(H2,14,18)(H,15,19)/t8-,9-/m0/s1
InChIKeyHEAKONWCSOICPW-IUCAKERBSA-N
MW300.36 g/mol
LogP0.08
Rot. Bonds5

About N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide

N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 128974467) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
PubChem CID128974467
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C12H17FN4O2S/c1-7-10(6-20-16-7)12(19)15-3-9-2-8(13)4-17(9)5-11(14)18/h6,8-9H,2-5H2,1H3,(H2,14,18)(H,15,19)/t8-,9-/m0/s1
InChIKeyHEAKONWCSOICPW-IUCAKERBSA-N
XLogP0.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide (CID 128974467) is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide is Cc1nscc1C(=O)NC[C@@H]1C[C@H](F)CN1CC(N)=O.
What is the InChIKey of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is HEAKONWCSOICPW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17FN4O2S/c1-7-10(6-20-16-7)12(19)15-3-9-2-8(13)4-17(9)5-11(14)18/h6,8-9H,2-5H2,1H3,(H2,14,18)(H,15,19)/t8-,9-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide?
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 128974467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).