N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H26N5O2S+ — CID 9380002

IUPACN-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(C)=O
InChIInChI=1S/C16H25N5O2S/c1-3-8-21-14(7-11-20-9-5-4-6-10-20)18-19-16(21)24-12-15(23)17-13(2)22/h3H,1,4-12H2,2H3,(H,17,22,23)/p+1
InChIKeyPDIPZWOFDNKZNJ-UHFFFAOYSA-O
MW352.48 g/mol
LogP-0.17
Rot. Bonds8

About N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9380002) has the molecular formula C16H26N5O2S+ and a molecular weight of 352.48 g/mol. Its IUPAC name is N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9380002
Molecular FormulaC16H26N5O2S+
Molecular Weight352.48 g/mol
Exact Mass352.18
IUPAC NameN-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(C)=O
InChIInChI=1S/C16H25N5O2S/c1-3-8-21-14(7-11-20-9-5-4-6-10-20)18-19-16(21)24-12-15(23)17-13(2)22/h3H,1,4-12H2,2H3,(H,17,22,23)/p+1
InChIKeyPDIPZWOFDNKZNJ-UHFFFAOYSA-O
XLogP-0.17
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9380006
(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380014
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
N-(4-acetamidophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013750
3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3883717
N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16502699
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 86924656
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2997597
N-(2,6-diethylphenyl)-2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303047
N-cyclohexyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378445
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9380002) is N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(C)=O.
What is the InChIKey of N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PDIPZWOFDNKZNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N5O2S/c1-3-8-21-14(7-11-20-9-5-4-6-10-20)18-19-16(21)24-12-15(23)17-13(2)22/h3H,1,4-12H2,2H3,(H,17,22,23)/p+1.
What are the key properties of N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 352.48 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).