N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide

C17H28N6O3 — CID 75443568

IUPACN'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide
SMILESCC(C)C1CCCCC1NC(=O)C(=O)Nc1ncn(CC(=O)N(C)C)n1
InChIInChI=1S/C17H28N6O3/c1-11(2)12-7-5-6-8-13(12)19-15(25)16(26)20-17-18-10-23(21-17)9-14(24)22(3)4/h10-13H,5-9H2,1-4H3,(H,19,25)(H,20,21,26)
InChIKeyZBAKHVDZQVOSSA-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.64
Rot. Bonds5

About N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide

N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide (PubChem CID 75443568) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide.

Molecular Properties

Compound NameN'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide
PubChem CID75443568
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC NameN'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide
SMILESCC(C)C1CCCCC1NC(=O)C(=O)Nc1ncn(CC(=O)N(C)C)n1
InChIInChI=1S/C17H28N6O3/c1-11(2)12-7-5-6-8-13(12)19-15(25)16(26)20-17-18-10-23(21-17)9-14(24)22(3)4/h10-13H,5-9H2,1-4H3,(H,19,25)(H,20,21,26)
InChIKeyZBAKHVDZQVOSSA-UHFFFAOYSA-N
XLogP0.64
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide?
The IUPAC name of N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide (CID 75443568) is N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide.
What is the SMILES notation for N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide?
The canonical SMILES for N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide is CC(C)C1CCCCC1NC(=O)C(=O)Nc1ncn(CC(=O)N(C)C)n1.
What is the InChIKey of N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide?
The InChIKey is ZBAKHVDZQVOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-11(2)12-7-5-6-8-13(12)19-15(25)16(26)20-17-18-10-23(21-17)9-14(24)22(3)4/h10-13H,5-9H2,1-4H3,(H,19,25)(H,20,21,26).
What are the key properties of N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide?
N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide has a molecular weight of 364.45 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-N-(2-propan-2-ylcyclohexyl)oxamide is sourced from PubChem (CID 75443568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).