N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide

C20H25FN2O2S — CID 96579788

IUPACN-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(CN2CCCC[C@H](NC(=O)Cc3cccs3)C2)c(F)c1
InChIInChI=1S/C20H25FN2O2S/c1-25-17-8-7-15(19(21)11-17)13-23-9-3-2-5-16(14-23)22-20(24)12-18-6-4-10-26-18/h4,6-8,10-11,16H,2-3,5,9,12-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyQMUOOEWVRMICKN-INIZCTEOSA-N
MW376.50 g/mol
LogP3.61
Rot. Bonds6

About N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide

N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide (PubChem CID 96579788) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide
PubChem CID96579788
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameN-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(CN2CCCC[C@H](NC(=O)Cc3cccs3)C2)c(F)c1
InChIInChI=1S/C20H25FN2O2S/c1-25-17-8-7-15(19(21)11-17)13-23-9-3-2-5-16(14-23)22-20(24)12-18-6-4-10-26-18/h4,6-8,10-11,16H,2-3,5,9,12-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyQMUOOEWVRMICKN-INIZCTEOSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42095101
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
1-(3-chloro-4-methoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
CID 131892413
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]furan-2-carboxamide
CID 131889341
(3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 26317541
N-[(1R,2R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
CID 42275878
2-(2,4-dimethoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 91831148
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 24791479

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide (CID 96579788) is N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide is COc1ccc(CN2CCCC[C@H](NC(=O)Cc3cccs3)C2)c(F)c1.
What is the InChIKey of N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide?
The InChIKey is QMUOOEWVRMICKN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-25-17-8-7-15(19(21)11-17)13-23-9-3-2-5-16(14-23)22-20(24)12-18-6-4-10-26-18/h4,6-8,10-11,16H,2-3,5,9,12-14H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide?
N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide has a molecular weight of 376.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 96579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).