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

C17H28N5O3S+ — CID 9380006

IUPACethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(=O)OCC
InChIInChI=1S/C17H27N5O3S/c1-3-9-22-14(8-12-21-10-6-5-7-11-21)19-20-16(22)26-13-15(23)18-17(24)25-4-2/h3H,1,4-13H2,2H3,(H,18,23,24)/p+1
InChIKeyOPKNLYKQASWYMX-UHFFFAOYSA-O
MW382.51 g/mol
LogP0.44
Rot. Bonds9

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

ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 9380006) has the molecular formula C17H28N5O3S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID9380006
Molecular FormulaC17H28N5O3S+
Molecular Weight382.51 g/mol
Exact Mass382.19
IUPAC Nameethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(=O)OCC
InChIInChI=1S/C17H27N5O3S/c1-3-9-22-14(8-12-21-10-6-5-7-11-21)19-20-16(22)26-13-15(23)18-17(24)25-4-2/h3H,1,4-13H2,2H3,(H,18,23,24)/p+1
InChIKeyOPKNLYKQASWYMX-UHFFFAOYSA-O
XLogP0.44
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9380002
(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380014
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
ethyl N-[2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 63315551
ethyl N-[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]carbamate
CID 3289841
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
N-cyclohexyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378445
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
N-cyclohexyl-N-ethyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764229
N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136522
3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3883717

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of 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) is ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is OPKNLYKQASWYMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N5O3S/c1-3-9-22-14(8-12-21-10-6-5-7-11-21)19-20-16(22)26-13-15(23)18-17(24)25-4-2/h3H,1,4-13H2,2H3,(H,18,23,24)/p+1.
What are the key properties of ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 382.51 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 9380006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).