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

C15H26N6O2S — CID 9378498

IUPACN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCn1cnnc1SCC(=O)N1CCN(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)
InChIKeyGEOBGNFJVIWQMZ-UHFFFAOYSA-N
MW354.48 g/mol
LogP-0.03
Rot. Bonds5

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

N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide (PubChem CID 9378498) has the molecular formula C15H26N6O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide
PubChem CID9378498
Molecular FormulaC15H26N6O2S
Molecular Weight354.48 g/mol
Exact Mass354.18
IUPAC NameN-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide
SMILESCn1cnnc1SCC(=O)N1CCN(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)
InChIKeyGEOBGNFJVIWQMZ-UHFFFAOYSA-N
XLogP-0.03
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide (CID 9378498) is N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-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-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide is Cn1cnnc1SCC(=O)N1CCN(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-yl]acetamide?
The InChIKey is GEOBGNFJVIWQMZ-UHFFFAOYSA-N. 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).
What are the key properties of N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]acetamide has a molecular weight of 354.48 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-yl]acetamide is sourced from PubChem (CID 9378498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).