N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C17H19F2N3OS — CID 139491268

IUPACN-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](Cc3ccc(F)c(F)c3)C2)s1
InChIInChI=1S/C17H19F2N3OS/c1-11(23)21-17-20-8-14(24-17)10-22-5-4-13(9-22)6-12-2-3-15(18)16(19)7-12/h2-3,7-8,13H,4-6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyMYKPPQHUCYFLBI-CYBMUJFWSA-N
MW351.42 g/mol
LogP3.44
Rot. Bonds5

About N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491268) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID139491268
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC NameN-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CC[C@H](Cc3ccc(F)c(F)c3)C2)s1
InChIInChI=1S/C17H19F2N3OS/c1-11(23)21-17-20-8-14(24-17)10-22-5-4-13(9-22)6-12-2-3-15(18)16(19)7-12/h2-3,7-8,13H,4-6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyMYKPPQHUCYFLBI-CYBMUJFWSA-N
XLogP3.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cesium;carbanide;N-[5-[[3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 153344093
N-[5-[[(3R)-3-[(5-fluoro-4,6-dimethylpyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 158570276
N-[5-[[(3S)-3-[(5-fluoro-3-pyridinyl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491347
N-[5-[[3-[(2-ethyl-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135117
N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane
CID 157485346
N-[5-[[3-[[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135233
N-[5-[[3-[(5-methylpyridazin-3-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135529
N-[5-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142375492
N-[5-[[(3R)-3-(imidazo[1,2-a]pyridin-5-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 142415493
N-[5-[[3-[(6-methoxypyrazin-2-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135387
N-[5-[[(6R)-6-[(2,6-dimethyl-4-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146629115
N-[5-[[(3R)-3-[(2,6-dimethylpyrimidin-4-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135074

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491268) is N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC[C@H](Cc3ccc(F)c(F)c3)C2)s1.
What is the InChIKey of N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MYKPPQHUCYFLBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-11(23)21-17-20-8-14(24-17)10-22-5-4-13(9-22)6-12-2-3-15(18)16(19)7-12/h2-3,7-8,13H,4-6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 351.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).