(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine

C15H24FN3O2S — CID 126495760

IUPAC(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine
SMILESNC[C@@H](CNc1ccc(N2CCCSCCC2)c(F)c1)OO
InChIInChI=1S/C15H24FN3O2S/c16-14-9-12(18-11-13(10-17)21-20)3-4-15(14)19-5-1-7-22-8-2-6-19/h3-4,9,13,18,20H,1-2,5-8,10-11,17H2/t13-/m0/s1
InChIKeyYDLWTQIGWMMJAG-ZDUSSCGKSA-N
MW329.44 g/mol
LogP2.39
Rot. Bonds6

About (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine

(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine (PubChem CID 126495760) has the molecular formula C15H24FN3O2S and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine.

Molecular Properties

Compound Name(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine
PubChem CID126495760
Molecular FormulaC15H24FN3O2S
Molecular Weight329.44 g/mol
Exact Mass329.16
IUPAC Name(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine
SMILESNC[C@@H](CNc1ccc(N2CCCSCCC2)c(F)c1)OO
InChIInChI=1S/C15H24FN3O2S/c16-14-9-12(18-11-13(10-17)21-20)3-4-15(14)19-5-1-7-22-8-2-6-19/h3-4,9,13,18,20H,1-2,5-8,10-11,17H2/t13-/m0/s1
InChIKeyYDLWTQIGWMMJAG-ZDUSSCGKSA-N
XLogP2.39
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784
4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
CID 89072855
3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid
CID 89072909
N-(2,2-dimethoxyethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 66700439
N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63060084
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(2-methylpropyl)urea
CID 47264829
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
N-benzyl-3-fluoro-4-piperidin-1-ylaniline
CID 70256130
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
3-fluoro-N-(piperidin-4-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 79707391
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
4-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-5-methoxypentane-1,4-diamine
CID 103389279

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine?
The IUPAC name of (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine (CID 126495760) is (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine.
What is the SMILES notation for (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine?
The canonical SMILES for (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine is NC[C@@H](CNc1ccc(N2CCCSCCC2)c(F)c1)OO.
What is the InChIKey of (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine?
The InChIKey is YDLWTQIGWMMJAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24FN3O2S/c16-14-9-12(18-11-13(10-17)21-20)3-4-15(14)19-5-1-7-22-8-2-6-19/h3-4,9,13,18,20H,1-2,5-8,10-11,17H2/t13-/m0/s1.
What are the key properties of (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine?
(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine has a molecular weight of 329.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine is sourced from PubChem (CID 126495760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).