(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

C20H22BrN5O — CID 123156063

IUPAC(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)NCc3ccccn3)C[C@@H]2C)cc1Br
InChIInChI=1S/C20H22BrN5O/c1-14-13-26(20(27)24-11-16-6-4-5-9-23-16)15(2)12-25(14)17-7-8-19(22-3)18(21)10-17/h4-10,14-15H,11-13H2,1-2H3,(H,24,27)/t14-,15+/m0/s1
InChIKeyFLZUPNSSFGRNBY-LSDHHAIUSA-N
MW428.33 g/mol
LogP4.20
Rot. Bonds3

About (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 123156063) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
PubChem CID123156063
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)NCc3ccccn3)C[C@@H]2C)cc1Br
InChIInChI=1S/C20H22BrN5O/c1-14-13-26(20(27)24-11-16-6-4-5-9-23-16)15(2)12-25(14)17-7-8-19(22-3)18(21)10-17/h4-10,14-15H,11-13H2,1-2H3,(H,24,27)/t14-,15+/m0/s1
InChIKeyFLZUPNSSFGRNBY-LSDHHAIUSA-N
XLogP4.20
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 25348516
4-methyl-1-(pyridin-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 114425193
(3R)-3-(butanoylamino)-N-(pyridin-2-ylmethyl)piperidine-1-carboxamide
CID 95309440
(2R)-N-(pyridin-2-ylmethyl)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 95596170
N-(pyridin-2-ylmethyl)-2-(2,4,6-tribromophenoxy)acetamide
CID 17359500
(3R)-3-anilino-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboxamide
CID 95150905
4-(4-methylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108394
(3S)-5-oxo-1-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93018322
3-(2-bromophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 47035598
2-methyl-N-(pyridin-2-ylmethyl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 71919519
(3S)-5-oxo-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1-phenylpyrrolidine-3-carboxamide
CID 39047766
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (CID 123156063) is (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)NCc3ccccn3)C[C@@H]2C)cc1Br.
What is the InChIKey of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is FLZUPNSSFGRNBY-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-14-13-26(20(27)24-11-16-6-4-5-9-23-16)15(2)12-25(14)17-7-8-19(22-3)18(21)10-17/h4-10,14-15H,11-13H2,1-2H3,(H,24,27)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
(2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 123156063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).