3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide

C18H24N6O3 — CID 90651512

IUPAC3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide
SMILESCOc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ncn[nH]3)CC2)c1
InChIInChI=1S/C18H24N6O3/c1-27-15-4-2-3-14(11-15)18(26)19-6-5-17(25)24-9-7-23(8-10-24)12-16-20-13-21-22-16/h2-4,11,13H,5-10,12H2,1H3,(H,19,26)(H,20,21,22)
InChIKeyRCGUNUYFMCZVSL-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.28
Rot. Bonds7

About 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide

3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide (PubChem CID 90651512) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide
PubChem CID90651512
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide
SMILESCOc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ncn[nH]3)CC2)c1
InChIInChI=1S/C18H24N6O3/c1-27-15-4-2-3-14(11-15)18(26)19-6-5-17(25)24-9-7-23(8-10-24)12-16-20-13-21-22-16/h2-4,11,13H,5-10,12H2,1H3,(H,19,26)(H,20,21,22)
InChIKeyRCGUNUYFMCZVSL-UHFFFAOYSA-N
XLogP0.28
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
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4-bromo-N-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
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3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
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N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3-methylbenzamide
CID 17191483
3-methoxy-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
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CID 99993065
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3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide (CID 90651512) is 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide is COc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ncn[nH]3)CC2)c1.
What is the InChIKey of 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide?
The InChIKey is RCGUNUYFMCZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-27-15-4-2-3-14(11-15)18(26)19-6-5-17(25)24-9-7-23(8-10-24)12-16-20-13-21-22-16/h2-4,11,13H,5-10,12H2,1H3,(H,19,26)(H,20,21,22).
What are the key properties of 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide?
3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide has a molecular weight of 372.43 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-oxo-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 90651512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).