2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide

C21H18Cl2N4OS — CID 97088110

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(C#N)cc1)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C21H18Cl2N4OS/c1-13(21-25-10-19(27-21)16-6-7-17(22)18(23)8-16)26-20(28)12-29-11-15-4-2-14(9-24)3-5-15/h2-8,10,13H,11-12H2,1H3,(H,25,27)(H,26,28)/t13-/m0/s1
InChIKeyMKEZSPQIFMKQBD-ZDUSSCGKSA-N
MW445.38 g/mol
LogP5.37
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide (PubChem CID 97088110) has the molecular formula C21H18Cl2N4OS and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide
PubChem CID97088110
Molecular FormulaC21H18Cl2N4OS
Molecular Weight445.38 g/mol
Exact Mass444.06
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(C#N)cc1)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C21H18Cl2N4OS/c1-13(21-25-10-19(27-21)16-6-7-17(22)18(23)8-16)26-20(28)12-29-11-15-4-2-14(9-24)3-5-15/h2-8,10,13H,11-12H2,1H3,(H,25,27)(H,26,28)/t13-/m0/s1
InChIKeyMKEZSPQIFMKQBD-ZDUSSCGKSA-N
XLogP5.37
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide (CID 97088110) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide is C[C@H](NC(=O)CSCc1ccc(C#N)cc1)c1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide?
The InChIKey is MKEZSPQIFMKQBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS/c1-13(21-25-10-19(27-21)16-6-7-17(22)18(23)8-16)26-20(28)12-29-11-15-4-2-14(9-24)3-5-15/h2-8,10,13H,11-12H2,1H3,(H,25,27)(H,26,28)/t13-/m0/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide has a molecular weight of 445.38 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1S)-1-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 97088110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).