N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide

C25H32N8O2 — CID 163767475

IUPACN-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)N1NCN(c2ccc(N3CCN(C(C(=O)NCCC#N)c4ccccc4)CC3)nc2)C1=O
InChIInChI=1S/C25H32N8O2/c1-19(2)33-25(35)32(18-29-33)21-9-10-22(28-17-21)30-13-15-31(16-14-30)23(20-7-4-3-5-8-20)24(34)27-12-6-11-26/h3-5,7-10,17,19,23,29H,6,12-16,18H2,1-2H3,(H,27,34)
InChIKeyMDPMKMTZHQBLRH-UHFFFAOYSA-N
MW476.59 g/mol
LogP2.09
Rot. Bonds8

About N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide

N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 163767475) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID163767475
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC NameN-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide
SMILESCC(C)N1NCN(c2ccc(N3CCN(C(C(=O)NCCC#N)c4ccccc4)CC3)nc2)C1=O
InChIInChI=1S/C25H32N8O2/c1-19(2)33-25(35)32(18-29-33)21-9-10-22(28-17-21)30-13-15-31(16-14-30)23(20-7-4-3-5-8-20)24(34)27-12-6-11-26/h3-5,7-10,17,19,23,29H,6,12-16,18H2,1-2H3,(H,27,34)
InChIKeyMDPMKMTZHQBLRH-UHFFFAOYSA-N
XLogP2.09
TPSA107.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide (CID 163767475) is N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide is CC(C)N1NCN(c2ccc(N3CCN(C(C(=O)NCCC#N)c4ccccc4)CC3)nc2)C1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is MDPMKMTZHQBLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-19(2)33-25(35)32(18-29-33)21-9-10-22(28-17-21)30-13-15-31(16-14-30)23(20-7-4-3-5-8-20)24(34)27-12-6-11-26/h3-5,7-10,17,19,23,29H,6,12-16,18H2,1-2H3,(H,27,34).
What are the key properties of N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide?
N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 476.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-[5-(5-oxo-1-propan-2-yl-1,2,4-triazolidin-4-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 163767475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).