1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone

C20H19BrN4OS — CID 166342179

IUPAC1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cnccn2)n1)N1CCCC1Cc1ccccc1Br
InChIInChI=1S/C20H19BrN4OS/c21-17-6-2-1-4-14(17)10-16-5-3-9-25(16)19(26)11-15-13-27-20(24-15)18-12-22-7-8-23-18/h1-2,4,6-8,12-13,16H,3,5,9-11H2
InChIKeyCFYSRQYMMWWLKI-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.14
Rot. Bonds5

About 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone

1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 166342179) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID166342179
Molecular FormulaC20H19BrN4OS
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cnccn2)n1)N1CCCC1Cc1ccccc1Br
InChIInChI=1S/C20H19BrN4OS/c21-17-6-2-1-4-14(17)10-16-5-3-9-25(16)19(26)11-15-13-27-20(24-15)18-12-22-7-8-23-18/h1-2,4,6-8,12-13,16H,3,5,9-11H2
InChIKeyCFYSRQYMMWWLKI-UHFFFAOYSA-N
XLogP4.14
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone
CID 86883484
2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 127274827
[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 94801467
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
benzyl 2-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)acetyl]pyrazolidine-1-carboxylate
CID 3538502
2-phenoxy-1-[(2R)-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 158248873
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110411595
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51499509
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
1-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576502
1-(4-methylpiperidin-1-yl)-2-[2-[[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]ethanone
CID 131906085

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone (CID 166342179) is 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cnccn2)n1)N1CCCC1Cc1ccccc1Br.
What is the InChIKey of 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is CFYSRQYMMWWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c21-17-6-2-1-4-14(17)10-16-5-3-9-25(16)19(26)11-15-13-27-20(24-15)18-12-22-7-8-23-18/h1-2,4,6-8,12-13,16H,3,5,9-11H2.
What are the key properties of 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone?
1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 443.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromophenyl)methyl]pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 166342179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).