N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide

C24H34BrN7O2 — CID 169490736

IUPACN-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide
SMILESBr.CC(=O)NC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C24H33N7O2.BrH/c1-17-3-5-19(6-4-17)22-15-25-29-24(28-22)31-13-11-30(12-14-31)16-23(33)27-21-9-7-20(8-10-21)26-18(2)32;/h3-6,15,20-21H,7-14,16H2,1-2H3,(H,26,32)(H,27,33);1H
InChIKeyXQIXTASWTUQJIA-UHFFFAOYSA-N
MW532.49 g/mol
LogP2.11
Rot. Bonds6

About N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide

N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide (PubChem CID 169490736) has the molecular formula C24H34BrN7O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide
PubChem CID169490736
Molecular FormulaC24H34BrN7O2
Molecular Weight532.49 g/mol
Exact Mass531.20
IUPAC NameN-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide
SMILESBr.CC(=O)NC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1
InChIInChI=1S/C24H33N7O2.BrH/c1-17-3-5-19(6-4-17)22-15-25-29-24(28-22)31-13-11-30(12-14-31)16-23(33)27-21-9-7-20(8-10-21)26-18(2)32;/h3-6,15,20-21H,7-14,16H2,1-2H3,(H,26,32)(H,27,33);1H
InChIKeyXQIXTASWTUQJIA-UHFFFAOYSA-N
XLogP2.11
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide?
The IUPAC name of N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide (CID 169490736) is N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide.
What is the SMILES notation for N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide?
The canonical SMILES for N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide is Br.CC(=O)NC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C)cc4)n3)CC2)CC1.
What is the InChIKey of N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide?
The InChIKey is XQIXTASWTUQJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2.BrH/c1-17-3-5-19(6-4-17)22-15-25-29-24(28-22)31-13-11-30(12-14-31)16-23(33)27-21-9-7-20(8-10-21)26-18(2)32;/h3-6,15,20-21H,7-14,16H2,1-2H3,(H,26,32)(H,27,33);1H.
What are the key properties of N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide?
N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide has a molecular weight of 532.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidocyclohexyl)-2-[4-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide;hydrobromide is sourced from PubChem (CID 169490736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).