1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone

C16H21FN2OS — CID 43232611

IUPAC1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C16H21FN2OS/c1-11(20)19-8-5-12(6-9-19)18-15-7-10-21-16-13(15)3-2-4-14(16)17/h2-4,12,15,18H,5-10H2,1H3
InChIKeyXYWLFHCJXRGKIK-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.96
Rot. Bonds2

About 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone

1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone (PubChem CID 43232611) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
PubChem CID43232611
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C16H21FN2OS/c1-11(20)19-8-5-12(6-9-19)18-15-7-10-21-16-13(15)3-2-4-14(16)17/h2-4,12,15,18H,5-10H2,1H3
InChIKeyXYWLFHCJXRGKIK-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
3-[(2-fluorobenzyl)thio]-N-(1-phenylethyl)propanamide
CID 5053724
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 4791442
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 16267081
2-(Diethylamino)-N-(4-methyl-9H-thioxanthen-9-yl)acetamide
CID 366828
3-(Diethylamino)-N-(4-methyl-9H-thioxanthen-9-yl)propanamide
CID 366829
3-(Dimethylamino)-N-(4-methyl-9H-thioxanthen-9-yl)propanamide
CID 366832
2-(Dimethylamino)-N-(4-methyl-9H-thioxanthen-9-yl)acetamide
CID 366833
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(2-fluorophenyl)acetamide
CID 16606843
N1-(4-fluorobenzyl)-N2-((1-(2-(methylthio)benzyl)piperidin-4-yl)methyl)oxalamide
CID 49683139
N-[3-[benzyl(methyl)amino]propyl]-2-phenylsulfanylacetamide
CID 177335645
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone (CID 43232611) is 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC2CCSc3c(F)cccc32)CC1.
What is the InChIKey of 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is XYWLFHCJXRGKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-11(20)19-8-5-12(6-9-19)18-15-7-10-21-16-13(15)3-2-4-14(16)17/h2-4,12,15,18H,5-10H2,1H3.
What are the key properties of 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 308.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 43232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).