4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride

C25H28Cl2IN5O3S — CID 70287956

IUPAC4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCS(=O)(=O)CCC1CN(c2cccc(I)c2)C(=O)CN1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C25H26IN5O3S.2ClH/c1-35(33,34)10-9-22-15-31(21-4-2-3-20(26)12-21)25(32)16-30(22)24(23-14-28-17-29-23)11-18-5-7-19(13-27)8-6-18;;/h2-8,12,14,17,22,24H,9-11,15-16H2,1H3,(H,28,29);2*1H/t22?,24-;;/m0../s1
InChIKeyZVTIPJNIJWXNTM-BDNOIVDFSA-N
MW676.41 g/mol
LogP4.17
Rot. Bonds8

About 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride

4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride (PubChem CID 70287956) has the molecular formula C25H28Cl2IN5O3S and a molecular weight of 676.41 g/mol. Its IUPAC name is 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
PubChem CID70287956
Molecular FormulaC25H28Cl2IN5O3S
Molecular Weight676.41 g/mol
Exact Mass675.03
IUPAC Name4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride
SMILESCS(=O)(=O)CCC1CN(c2cccc(I)c2)C(=O)CN1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C25H26IN5O3S.2ClH/c1-35(33,34)10-9-22-15-31(21-4-2-3-20(26)12-21)25(32)16-30(22)24(23-14-28-17-29-23)11-18-5-7-19(13-27)8-6-18;;/h2-8,12,14,17,22,24H,9-11,15-16H2,1H3,(H,28,29);2*1H/t22?,24-;;/m0../s1
InChIKeyZVTIPJNIJWXNTM-BDNOIVDFSA-N
XLogP4.17
TPSA110.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride (CID 70287956) is 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride is CS(=O)(=O)CCC1CN(c2cccc(I)c2)C(=O)CN1[C@@H](Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl.
What is the InChIKey of 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
The InChIKey is ZVTIPJNIJWXNTM-BDNOIVDFSA-N. The full InChI is InChI=1S/C25H26IN5O3S.2ClH/c1-35(33,34)10-9-22-15-31(21-4-2-3-20(26)12-21)25(32)16-30(22)24(23-14-28-17-29-23)11-18-5-7-19(13-27)8-6-18;;/h2-8,12,14,17,22,24H,9-11,15-16H2,1H3,(H,28,29);2*1H/t22?,24-;;/m0../s1.
What are the key properties of 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride?
4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride has a molecular weight of 676.41 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1H-imidazol-5-yl)-2-[4-(3-iodophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 70287956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).