N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide

C15H27N6O2S+ — CID 9378497

IUPACN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C15H26N6O2S/c1-15(2,3)17-12(22)9-20-5-7-21(8-6-20)13(23)10-24-14-18-16-11-19(14)4/h11H,5-10H2,1-4H3,(H,17,22)/p+1
InChIKeyGEOBGNFJVIWQMZ-UHFFFAOYSA-O
MW355.49 g/mol
LogP-1.45
Rot. Bonds5

About N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9378497) has the molecular formula C15H27N6O2S+ and a molecular weight of 355.49 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9378497
Molecular FormulaC15H27N6O2S+
Molecular Weight355.49 g/mol
Exact Mass355.19
IUPAC NameN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C15H26N6O2S/c1-15(2,3)17-12(22)9-20-5-7-21(8-6-20)13(23)10-24-14-18-16-11-19(14)4/h11H,5-10H2,1-4H3,(H,17,22)/p+1
InChIKeyGEOBGNFJVIWQMZ-UHFFFAOYSA-O
XLogP-1.45
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71797992
N-[2-(4-methyl-4H-1,2,4-triazol-3-ylthio)ethyl]-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986292
N-tert-butyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352426
N-(propan-2-yl)-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 7675567
2-[(4-Amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 7743191
(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8207766
(2R)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8207769
2-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8386602
N-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8386608
N-cyclopropyl-2-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 8601346
N-[(2S)-3-methylbutan-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9378485
2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 9378495

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (CID 9378497) is N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is Cn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is GEOBGNFJVIWQMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N6O2S/c1-15(2,3)17-12(22)9-20-5-7-21(8-6-20)13(23)10-24-14-18-16-11-19(14)4/h11H,5-10H2,1-4H3,(H,17,22)/p+1.
What are the key properties of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 355.49 g/mol, XLogP of -1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9378497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).