5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C27H29Cl2N5O2S — CID 144767919

IUPAC5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1.N#Cc1ccc(SN)cn1
InChIInChI=1S/C21H24Cl2N2O2.C6H5N3S/c1-24(21(27)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;7-3-5-1-2-6(10-8)4-9-5/h2-8,11,17,20,26H,9-10,12-14H2,1H3;1-2,4H,8H2
InChIKeyIFMPGERFDUQHOY-UHFFFAOYSA-N
MW558.54 g/mol
LogP4.72
Rot. Bonds7

About 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 144767919) has the molecular formula C27H29Cl2N5O2S and a molecular weight of 558.54 g/mol. Its IUPAC name is 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID144767919
Molecular FormulaC27H29Cl2N5O2S
Molecular Weight558.54 g/mol
Exact Mass557.14
IUPAC Name5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1.N#Cc1ccc(SN)cn1
InChIInChI=1S/C21H24Cl2N2O2.C6H5N3S/c1-24(21(27)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;7-3-5-1-2-6(10-8)4-9-5/h2-8,11,17,20,26H,9-10,12-14H2,1H3;1-2,4H,8H2
InChIKeyIFMPGERFDUQHOY-UHFFFAOYSA-N
XLogP4.72
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
N-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 139577547
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
2-(4,5-dichloro-2-nitrophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 10074253
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 67854380

Frequently Asked Questions

What is the IUPAC name of 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 144767919) is 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1.N#Cc1ccc(SN)cn1.
What is the InChIKey of 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is IFMPGERFDUQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2.C6H5N3S/c1-24(21(27)12-15-7-8-18(22)19(23)11-15)20(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;7-3-5-1-2-6(10-8)4-9-5/h2-8,11,17,20,26H,9-10,12-14H2,1H3;1-2,4H,8H2.
What are the key properties of 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 558.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminosulfanylpyridine-2-carbonitrile;2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 144767919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).