(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide

C24H30N4O2+2 — CID 8994136

IUPAC(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESCc1cc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)no1
InChIInChI=1S/C24H28N4O2/c1-18-16-21(26-30-18)17-27-12-14-28(15-13-27)19(2)24(29)25-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-11,16,19H,12-15,17H2,1-2H3,(H,25,29)/p+2/t19-/m0/s1
InChIKeyKELHNUNKKFBTDL-IBGZPJMESA-P
MW406.53 g/mol
LogP0.96
Rot. Bonds6

About (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide

(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide (PubChem CID 8994136) has the molecular formula C24H30N4O2+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
PubChem CID8994136
Molecular FormulaC24H30N4O2+2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
SMILESCc1cc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)no1
InChIInChI=1S/C24H28N4O2/c1-18-16-21(26-30-18)17-27-12-14-28(15-13-27)19(2)24(29)25-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-11,16,19H,12-15,17H2,1-2H3,(H,25,29)/p+2/t19-/m0/s1
InChIKeyKELHNUNKKFBTDL-IBGZPJMESA-P
XLogP0.96
TPSA64.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720724
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
(2S)-N-(3,5-dichlorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8994056
(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8994151
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459783
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993957
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8994283
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9275231
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide (CID 8994136) is (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide is Cc1cc(C[NH+]2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)no1.
What is the InChIKey of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide?
The InChIKey is KELHNUNKKFBTDL-IBGZPJMESA-P. The full InChI is InChI=1S/C24H28N4O2/c1-18-16-21(26-30-18)17-27-12-14-28(15-13-27)19(2)24(29)25-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-11,16,19H,12-15,17H2,1-2H3,(H,25,29)/p+2/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide?
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide has a molecular weight of 406.53 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 8994136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).