2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide

C21H28N6O2 — CID 126567210

IUPAC2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2nncc(-c3cccc4c3CCCO4)n2)CC1
InChIInChI=1S/C21H28N6O2/c1-15(2)23-20(28)14-26-8-10-27(11-9-26)21-24-18(13-22-25-21)16-5-3-7-19-17(16)6-4-12-29-19/h3,5,7,13,15H,4,6,8-12,14H2,1-2H3,(H,23,28)
InChIKeyNBAIFTDCSPORRO-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.51
Rot. Bonds5

About 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 126567210) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID126567210
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(c2nncc(-c3cccc4c3CCCO4)n2)CC1
InChIInChI=1S/C21H28N6O2/c1-15(2)23-20(28)14-26-8-10-27(11-9-26)21-24-18(13-22-25-21)16-5-3-7-19-17(16)6-4-12-29-19/h3,5,7,13,15H,4,6,8-12,14H2,1-2H3,(H,23,28)
InChIKeyNBAIFTDCSPORRO-UHFFFAOYSA-N
XLogP1.51
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 126567210) is 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(c2nncc(-c3cccc4c3CCCO4)n2)CC1.
What is the InChIKey of 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is NBAIFTDCSPORRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(2)23-20(28)14-26-8-10-27(11-9-26)21-24-18(13-22-25-21)16-5-3-7-19-17(16)6-4-12-29-19/h3,5,7,13,15H,4,6,8-12,14H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 396.50 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-dihydro-2H-chromen-5-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 126567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).