2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide

C23H18BrN3O2S — CID 123872490

IUPAC2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1
InChIInChI=1S/C23H18BrN3O2S/c24-18-9-5-15(6-10-18)12-21(29)27-23-22(20-2-1-11-30-20)26-19(13-25-23)17-7-3-16(14-28)4-8-17/h1-11,13,28H,12,14H2,(H,25,27,29)
InChIKeyRWKJCDNQVHVHOK-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.31
Rot. Bonds6

About 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide

2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide (PubChem CID 123872490) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
PubChem CID123872490
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1
InChIInChI=1S/C23H18BrN3O2S/c24-18-9-5-15(6-10-18)12-21(29)27-23-22(20-2-1-11-30-20)26-19(13-25-23)17-7-3-16(14-28)4-8-17/h1-11,13,28H,12,14H2,(H,25,27,29)
InChIKeyRWKJCDNQVHVHOK-UHFFFAOYSA-N
XLogP5.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-(Thiophen-2-ylmethylamino)pyrazin-2-yl]phenyl]methanol
CID 172433617
2-(4-bromophenyl)-N-[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 68399600
2-(4-fluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 123393100
N-[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide
CID 123525360
2-(3,4-difluorophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 123552209
N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123765022
2-(4-Bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol
CID 163639680
N-[5-(4-aminophenyl)-3-thiophen-2-ylpyrazin-2-yl]-2-(4-bromophenyl)acetamide
CID 68397875
2-(4-bromophenyl)-N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]acetamide
CID 68398447
2-(4-bromophenyl)-N-[3-[hydroxy(phenyl)methyl]-5-phenylpyrazin-2-yl]acetamide
CID 68399130
2-(4-hydroxyphenyl)-N-(5-phenyl-3-thiophen-2-ylpyrazin-2-yl)acetamide
CID 68399579
2-(4-bromophenyl)-N-(5-phenyl-3-thiophen-2-ylpyrazin-2-yl)acetamide
CID 68399581

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide (CID 123872490) is 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide is O=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(CO)cc2)nc1-c1cccs1.
What is the InChIKey of 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide?
The InChIKey is RWKJCDNQVHVHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c24-18-9-5-15(6-10-18)12-21(29)27-23-22(20-2-1-11-30-20)26-19(13-25-23)17-7-3-16(14-28)4-8-17/h1-11,13,28H,12,14H2,(H,25,27,29).
What are the key properties of 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide?
2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide has a molecular weight of 480.39 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[5-[4-(hydroxymethyl)phenyl]-3-thiophen-2-ylpyrazin-2-yl]acetamide is sourced from PubChem (CID 123872490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).