N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C19H27BrN4O2+2 — CID 8994254

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)N[C@H](C)c3ccc(Br)cc3)CC2)no1
InChIInChI=1S/C19H25BrN4O2/c1-14-11-18(22-26-14)12-23-7-9-24(10-8-23)13-19(25)21-15(2)16-3-5-17(20)6-4-16/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,25)/p+2/t15-/m1/s1
InChIKeyDLKUTVCDPMDXPR-OAHLLOKOSA-P
MW423.36 g/mol
LogP-0.09
Rot. Bonds6

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8994254) has the molecular formula C19H27BrN4O2+2 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8994254
Molecular FormulaC19H27BrN4O2+2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)N[C@H](C)c3ccc(Br)cc3)CC2)no1
InChIInChI=1S/C19H25BrN4O2/c1-14-11-18(22-26-14)12-23-7-9-24(10-8-23)13-19(25)21-15(2)16-3-5-17(20)6-4-16/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,25)/p+2/t15-/m1/s1
InChIKeyDLKUTVCDPMDXPR-OAHLLOKOSA-P
XLogP-0.09
TPSA64.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993891
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993924
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899417
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8994010
N-[(2-fluorophenyl)methyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994410
N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993995
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-(1-adamantylmethyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994308

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8994254) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cc(C[NH+]2CC[NH+](CC(=O)N[C@H](C)c3ccc(Br)cc3)CC2)no1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is DLKUTVCDPMDXPR-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H25BrN4O2/c1-14-11-18(22-26-14)12-23-7-9-24(10-8-23)13-19(25)21-15(2)16-3-5-17(20)6-4-16/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,25)/p+2/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 423.36 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8994254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).