1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C18H27N7O2 — CID 126453532

IUPAC1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)Cn2cccn2)C1
InChIInChI=1S/C18H27N7O2/c1-22-16(13-23-8-10-27-11-9-23)20-21-18(22)15-4-2-6-24(12-15)17(26)14-25-7-3-5-19-25/h3,5,7,15H,2,4,6,8-14H2,1H3/t15-/m0/s1
InChIKeyKQJJOGKUVNUGNC-HNNXBMFYSA-N
MW373.46 g/mol
LogP0.25
Rot. Bonds5

About 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 126453532) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID126453532
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)Cn2cccn2)C1
InChIInChI=1S/C18H27N7O2/c1-22-16(13-23-8-10-27-11-9-23)20-21-18(22)15-4-2-6-24(12-15)17(26)14-25-7-3-5-19-25/h3,5,7,15H,2,4,6,8-14H2,1H3/t15-/m0/s1
InChIKeyKQJJOGKUVNUGNC-HNNXBMFYSA-N
XLogP0.25
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 97211159
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
1-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 126440982
2-(5-methylpyrazol-1-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95889375
[2-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]urea
CID 72883657
4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162
2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70732883
3-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanoic acid
CID 95871976
3-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanamide
CID 95869192
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
4-[[4-methyl-5-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 70719999

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 126453532) is 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(C(=O)Cn2cccn2)C1.
What is the InChIKey of 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is KQJJOGKUVNUGNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-22-16(13-23-8-10-27-11-9-23)20-21-18(22)15-4-2-6-24(12-15)17(26)14-25-7-3-5-19-25/h3,5,7,15H,2,4,6,8-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 373.46 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 126453532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).