benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate

C22H25FN2O3S — CID 5179088

IUPACbenzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=O)CSc2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C22H25FN2O3S/c23-19-7-9-20(10-8-19)29-17-21(26)25-12-4-11-24(13-14-25)15-22(27)28-16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
InChIKeyPILQIFABYYWQKT-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.20
Rot. Bonds7

About benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate (PubChem CID 5179088) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate
PubChem CID5179088
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Namebenzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=O)CSc2ccc(F)cc2)CC1)OCc1ccccc1
InChIInChI=1S/C22H25FN2O3S/c23-19-7-9-20(10-8-19)29-17-21(26)25-12-4-11-24(13-14-25)15-22(27)28-16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
InChIKeyPILQIFABYYWQKT-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfanyl-1,4-diazepane-1,4-dicarboxylate
CID 156676265
4-O-benzyl 1-O-tert-butyl 6-(4-fluorophenyl)sulfonyl-1,4-diazepane-1,4-dicarboxylate
CID 156676312
Benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate
CID 3782471
Benzyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3841256
benzyl 2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
CID 7287675
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
CID 7287684
Benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate
CID 7980389
benzyl 4-[(3S)-3-amino-4-(4-fluorophenyl)sulfanylbutanoyl]-1,4-diazepane-1-carboxylate
CID 25005207
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 26222010
(6S)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 26222011
Benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate
CID 30287017
Benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
CID 42796947

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate (CID 5179088) is benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(C(=O)CSc2ccc(F)cc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is PILQIFABYYWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c23-19-7-9-20(10-8-19)29-17-21(26)25-12-4-11-24(13-14-25)15-22(27)28-16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2.
What are the key properties of benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 416.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-(4-fluorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 5179088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).