N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide

C20H31N5O2+2 — CID 9131316

IUPACN-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)22-17(26)14-24-10-7-11-25(13-12-24)15-18-21-19(23-27-18)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,26)/p+2
InChIKeyVQDJCRRRONXWNM-UHFFFAOYSA-P
MW373.50 g/mol
LogP-0.68
Rot. Bonds5

About N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide (PubChem CID 9131316) has the molecular formula C20H31N5O2+2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
PubChem CID9131316
Molecular FormulaC20H31N5O2+2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCC[NH+](Cc2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)22-17(26)14-24-10-7-11-25(13-12-24)15-18-21-19(23-27-18)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,26)/p+2
InChIKeyVQDJCRRRONXWNM-UHFFFAOYSA-P
XLogP-0.68
TPSA76.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
N-(2,3-dimethylphenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9116446
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9130970
5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8546312
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131416
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
N-tert-butyl-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266757
3-tert-butyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 6462165
N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30238639

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide (CID 9131316) is N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCC[NH+](Cc2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
The InChIKey is VQDJCRRRONXWNM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)22-17(26)14-24-10-7-11-25(13-12-24)15-18-21-19(23-27-18)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,26)/p+2.
What are the key properties of N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide?
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide has a molecular weight of 373.50 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9131316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).