[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone

C14H19FN2OS — CID 62660209

IUPAC[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone
SMILESCCNc1c(F)cccc1C(=O)N1CCCSCC1
InChIInChI=1S/C14H19FN2OS/c1-2-16-13-11(5-3-6-12(13)15)14(18)17-7-4-9-19-10-8-17/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyOVIPVMBFEOMUPE-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.84
Rot. Bonds3

About [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone

[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 62660209) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID62660209
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone
SMILESCCNc1c(F)cccc1C(=O)N1CCCSCC1
InChIInChI=1S/C14H19FN2OS/c1-2-16-13-11(5-3-6-12(13)15)14(18)17-7-4-9-19-10-8-17/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyOVIPVMBFEOMUPE-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(ethylamino)-3-fluorophenyl]-piperidin-1-ylmethanone
CID 62650415
azocan-1-yl-[2-(ethylamino)-3-fluorophenyl]methanone
CID 62650057
[3-fluoro-2-(propylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 62648575
[2-(ethylamino)-3-fluorophenyl]-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63162009
[2-(ethylamino)-3-fluorophenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62649666
[3-(dimethylamino)pyrrolidin-1-yl]-[2-(ethylamino)-3-fluorophenyl]methanone
CID 63174935
[2-(ethylamino)-3-fluorophenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979240
[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62650348
[2-(ethylamino)-3-fluorophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62648743
(2-amino-3-fluorophenyl)-thiomorpholin-4-ylmethanone
CID 62650571
[6-(ethylamino)pyridazin-3-yl]-(1,4-thiazepan-4-yl)methanone
CID 62177814
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone (CID 62660209) is [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone is CCNc1c(F)cccc1C(=O)N1CCCSCC1.
What is the InChIKey of [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is OVIPVMBFEOMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-2-16-13-11(5-3-6-12(13)15)14(18)17-7-4-9-19-10-8-17/h3,5-6,16H,2,4,7-10H2,1H3.
What are the key properties of [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone?
[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 282.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 62660209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).