N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide

C17H22FN3O2S — CID 128972440

IUPACN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)Cc1ccoc1
InChIInChI=1S/C17H22FN3O2S/c1-12-16(24-11-19-12)9-21-7-14(18)6-15(21)8-20(2)17(22)5-13-3-4-23-10-13/h3-4,10-11,14-15H,5-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyUNCNZUWYKFODRP-GJZGRUSLSA-N
MW351.45 g/mol
LogP2.66
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide

N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide (PubChem CID 128972440) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide
PubChem CID128972440
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)Cc1ccoc1
InChIInChI=1S/C17H22FN3O2S/c1-12-16(24-11-19-12)9-21-7-14(18)6-15(21)8-20(2)17(22)5-13-3-4-23-10-13/h3-4,10-11,14-15H,5-9H2,1-2H3/t14-,15-/m0/s1
InChIKeyUNCNZUWYKFODRP-GJZGRUSLSA-N
XLogP2.66
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide (CID 128972440) is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)Cc1ccoc1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide?
The InChIKey is UNCNZUWYKFODRP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-12-16(24-11-19-12)9-21-7-14(18)6-15(21)8-20(2)17(22)5-13-3-4-23-10-13/h3-4,10-11,14-15H,5-9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide?
N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide has a molecular weight of 351.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-3-yl)-N-methylacetamide is sourced from PubChem (CID 128972440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).