N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

C22H29N5O2S+2 — CID 9053867

IUPACN-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C22H27N5O2S/c1-15-6-4-7-16(2)20(15)23-19(28)14-26-9-11-27(12-10-26)17(3)21-24-25-22(29-21)18-8-5-13-30-18/h4-8,13,17H,9-12,14H2,1-3H3,(H,23,28)/p+2/t17-/m0/s1
InChIKeyYURLWLNOQGDSQV-KRWDZBQOSA-P
MW427.57 g/mol
LogP0.90
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9053867) has the molecular formula C22H29N5O2S+2 and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9053867
Molecular FormulaC22H29N5O2S+2
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C22H27N5O2S/c1-15-6-4-7-16(2)20(15)23-19(28)14-26-9-11-27(12-10-26)17(3)21-24-25-22(29-21)18-8-5-13-30-18/h4-8,13,17H,9-12,14H2,1-3H3,(H,23,28)/p+2/t17-/m0/s1
InChIKeyYURLWLNOQGDSQV-KRWDZBQOSA-P
XLogP0.90
TPSA76.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9044717
N-tert-butyl-2-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131375
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8744699
2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 9036537
furan-2-yl-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-4-ium-1-yl]methanone
CID 9034452
2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028046
2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9036940
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 8768581
N-(2-methyl-6-propan-2-ylphenyl)-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 31759523

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 9053867) is N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+]([C@@H](C)c2nnc(-c3cccs3)o2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is YURLWLNOQGDSQV-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H27N5O2S/c1-15-6-4-7-16(2)20(15)23-19(28)14-26-9-11-27(12-10-26)17(3)21-24-25-22(29-21)18-8-5-13-30-18/h4-8,13,17H,9-12,14H2,1-3H3,(H,23,28)/p+2/t17-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).