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

C19H31N5O2S+2 — CID 9131375

IUPACN-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
SMILESC[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N5O2S/c1-14(17-21-22-18(26-17)15-7-5-12-27-15)24-9-6-8-23(10-11-24)13-16(25)20-19(2,3)4/h5,7,12,14H,6,8-11,13H2,1-4H3,(H,20,25)/p+2/t14-/m1/s1
InChIKeyYGPHYBPSVGAIJC-CQSZACIVSA-P
MW393.56 g/mol
LogP-0.05
Rot. Bonds5

About 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

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 (PubChem CID 9131375) has the molecular formula C19H31N5O2S+2 and a molecular weight of 393.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID9131375
Molecular FormulaC19H31N5O2S+2
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC NameN-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
SMILESC[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C19H29N5O2S/c1-14(17-21-22-18(26-17)15-7-5-12-27-15)24-9-6-8-23(10-11-24)13-16(25)20-19(2,3)4/h5,7,12,14H,6,8-11,13H2,1-4H3,(H,20,25)/p+2/t14-/m1/s1
InChIKeyYGPHYBPSVGAIJC-CQSZACIVSA-P
XLogP-0.05
TPSA76.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 9053867
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
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
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2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
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CID 9034452
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N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
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2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
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CID 8582305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCC[NH+](CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is YGPHYBPSVGAIJC-CQSZACIVSA-P. The full InChI is InChI=1S/C19H29N5O2S/c1-14(17-21-22-18(26-17)15-7-5-12-27-15)24-9-6-8-23(10-11-24)13-16(25)20-19(2,3)4/h5,7,12,14H,6,8-11,13H2,1-4H3,(H,20,25)/p+2/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.56 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9131375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).