2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide

C17H24FN3OS — CID 128970728

IUPAC2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESO=C(CC1=CCCCC1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H24FN3OS/c18-14-9-15(21(11-14)12-17-19-6-7-23-17)10-20-16(22)8-13-4-2-1-3-5-13/h4,6-7,14-15H,1-3,5,8-12H2,(H,20,22)/t14-,15-/m0/s1
InChIKeyGYOIRHRYCYMQRW-GJZGRUSLSA-N
MW337.46 g/mol
LogP3.06
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide

2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 128970728) has the molecular formula C17H24FN3OS and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID128970728
Molecular FormulaC17H24FN3OS
Molecular Weight337.46 g/mol
Exact Mass337.16
IUPAC Name2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESO=C(CC1=CCCCC1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H24FN3OS/c18-14-9-15(21(11-14)12-17-19-6-7-23-17)10-20-16(22)8-13-4-2-1-3-5-13/h4,6-7,14-15H,1-3,5,8-12H2,(H,20,22)/t14-,15-/m0/s1
InChIKeyGYOIRHRYCYMQRW-GJZGRUSLSA-N
XLogP3.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-pyridin-3-ylacetamide
CID 128991837
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-hydroxythiolane-3-carboxamide
CID 129340564
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129332659
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
2-(cyclohexen-1-yl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 56704984
2-(cyclohexen-1-yl)-N-[(4-methylcyclohexyl)methyl]acetamide
CID 142231220
2-(cyclohexen-1-yl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86768420
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 128993650
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129338741
N-(2-aminoethyl)-2-(cyclohexen-1-yl)acetamide
CID 63564998

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide (CID 128970728) is 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide is O=C(CC1=CCCCC1)NC[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is GYOIRHRYCYMQRW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24FN3OS/c18-14-9-15(21(11-14)12-17-19-6-7-23-17)10-20-16(22)8-13-4-2-1-3-5-13/h4,6-7,14-15H,1-3,5,8-12H2,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide?
2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 337.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 128970728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).