N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide

C16H20FN3OS2 — CID 128969952

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cc2cccs2)cs1
InChIInChI=1S/C16H20FN3OS2/c1-11-19-13(10-23-11)9-20-8-12(17)5-14(20)7-18-16(21)6-15-3-2-4-22-15/h2-4,10,12,14H,5-9H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyBGRRHMAEGNGKFD-JSGCOSHPSA-N
MW353.49 g/mol
LogP2.78
Rot. Bonds6

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 128969952) has the molecular formula C16H20FN3OS2 and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide
PubChem CID128969952
Molecular FormulaC16H20FN3OS2
Molecular Weight353.49 g/mol
Exact Mass353.10
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cc2cccs2)cs1
InChIInChI=1S/C16H20FN3OS2/c1-11-19-13(10-23-11)9-20-8-12(17)5-14(20)7-18-16(21)6-15-3-2-4-22-15/h2-4,10,12,14H,5-9H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyBGRRHMAEGNGKFD-JSGCOSHPSA-N
XLogP2.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 128969952) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide is Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Cc2cccs2)cs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is BGRRHMAEGNGKFD-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20FN3OS2/c1-11-19-13(10-23-11)9-20-8-12(17)5-14(20)7-18-16(21)6-15-3-2-4-22-15/h2-4,10,12,14H,5-9H2,1H3,(H,18,21)/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]-2-thiophen-2-ylacetamide?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 353.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 128969952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).