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

C16H29N6O2S+ — CID 9379476

IUPACN-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H28N6O2S/c1-5-21-12-17-19-15(21)25-11-14(24)22-8-6-20(7-9-22)10-13(23)18-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,23)/p+1
InChIKeyVALWHAXXCXIMHH-UHFFFAOYSA-O
MW369.52 g/mol
LogP-0.97
Rot. Bonds6

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

N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9379476) has the molecular formula C16H29N6O2S+ and a molecular weight of 369.52 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9379476
Molecular FormulaC16H29N6O2S+
Molecular Weight369.52 g/mol
Exact Mass369.21
IUPAC NameN-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H28N6O2S/c1-5-21-12-17-19-15(21)25-11-14(24)22-8-6-20(7-9-22)10-13(23)18-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,23)/p+1
InChIKeyVALWHAXXCXIMHH-UHFFFAOYSA-O
XLogP-0.97
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9374304
N-tert-butyl-2-[4-[2-(4-oxoquinazolin-3-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8671777
ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 145426471
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9319611
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133940
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-N,4-dimethylbenzamide
CID 9475186
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78814883
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 8987962
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916120

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[(4-ethyl-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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide (CID 9379476) is N-tert-butyl-2-[4-[2-[(4-ethyl-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-ethyl-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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is CCn1cnnc1SCC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is VALWHAXXCXIMHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N6O2S/c1-5-21-12-17-19-15(21)25-11-14(24)22-8-6-20(7-9-22)10-13(23)18-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,23)/p+1.
What are the key properties of N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 369.52 g/mol, XLogP of -0.97, 6 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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9379476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).