N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide

C16H25N5O3 — CID 166407739

IUPACN-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C16H25N5O3/c1-4-13(22)19(5-2)11-14(23)20-9-7-12(8-10-20)15-17-18-16(24)21(15)6-3/h4,12H,1,5-11H2,2-3H3,(H,18,24)
InChIKeySPNGFVCBGUBEBX-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.33
Rot. Bonds6

About N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide

N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166407739) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166407739
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC NameN-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1
InChIInChI=1S/C16H25N5O3/c1-4-13(22)19(5-2)11-14(23)20-9-7-12(8-10-20)15-17-18-16(24)21(15)6-3/h4,12H,1,5-11H2,2-3H3,(H,18,24)
InChIKeySPNGFVCBGUBEBX-UHFFFAOYSA-N
XLogP0.33
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166407739) is N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(CC)CC(=O)N1CCC(c2n[nH]c(=O)n2CC)CC1.
What is the InChIKey of N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is SPNGFVCBGUBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-4-13(22)19(5-2)11-14(23)20-9-7-12(8-10-20)15-17-18-16(24)21(15)6-3/h4,12H,1,5-11H2,2-3H3,(H,18,24).
What are the key properties of N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166407739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).