2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

C13H18FN3OS — CID 79141493

IUPAC2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESNc1ccc(SCC(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C13H18FN3OS/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9,15H2
InChIKeyBNGOCPLBFLKLNE-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.32
Rot. Bonds3

About 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 79141493) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
PubChem CID79141493
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESNc1ccc(SCC(=O)N2CCCNCC2)cc1F
InChIInChI=1S/C13H18FN3OS/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9,15H2
InChIKeyBNGOCPLBFLKLNE-UHFFFAOYSA-N
XLogP1.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 79130465
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 62647379
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
2-(3,4-difluorophenyl)sulfanyl-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579461
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
2-[(4-amino-3-fluorophenyl)sulfanylmethyl]prop-2-enoic acid
CID 79140636
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
4-[(4-amino-3-fluorophenyl)sulfanylmethyl]piperidin-4-ol
CID 81042269
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (CID 79141493) is 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is Nc1ccc(SCC(=O)N2CCCNCC2)cc1F.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is BNGOCPLBFLKLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-11-8-10(2-3-12(11)15)19-9-13(18)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7,9,15H2.
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 283.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 79141493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).