2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

C22H20FN5OS — CID 41139369

IUPAC2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H20FN5OS/c1-16(17-5-7-19(8-6-17)27-11-9-24-15-27)26-21(29)14-30-22-25-10-12-28(22)20-4-2-3-18(23)13-20/h2-13,15-16H,14H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyKDMUOMFCOZEVOA-MRXNPFEDSA-N
MW421.50 g/mol
LogP4.17
Rot. Bonds7

About 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 41139369) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
PubChem CID41139369
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H20FN5OS/c1-16(17-5-7-19(8-6-17)27-11-9-24-15-27)26-21(29)14-30-22-25-10-12-28(22)20-4-2-3-18(23)13-20/h2-13,15-16H,14H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyKDMUOMFCOZEVOA-MRXNPFEDSA-N
XLogP4.17
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46806678
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17438584
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 41082611
N-(2-ethylphenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17487470
2-(2-fluorophenoxy)-N-[1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 17498298
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791044
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791045
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18112943
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (CID 41139369) is 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is C[C@@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is KDMUOMFCOZEVOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-16(17-5-7-19(8-6-17)27-11-9-24-15-27)26-21(29)14-30-22-25-10-12-28(22)20-4-2-3-18(23)13-20/h2-13,15-16H,14H2,1H3,(H,26,29)/t16-/m1/s1.
What are the key properties of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 41139369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).