[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H31N5O2 — CID 42272938

IUPAC[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1C
InChIInChI=1S/C22H31N5O2/c1-17-13-18(8-9-21(17)29-2)14-25-10-6-7-19(15-25)27-16-20(23-24-27)22(28)26-11-4-3-5-12-26/h8-9,13,16,19H,3-7,10-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyAWDMLZXOMIWQMV-IBGZPJMESA-N
MW397.52 g/mol
LogP3.06
Rot. Bonds5

About [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42272938) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42272938
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1C
InChIInChI=1S/C22H31N5O2/c1-17-13-18(8-9-21(17)29-2)14-25-10-6-7-19(15-25)27-16-20(23-24-27)22(28)26-11-4-3-5-12-26/h8-9,13,16,19H,3-7,10-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyAWDMLZXOMIWQMV-IBGZPJMESA-N
XLogP3.06
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

N-cyclopentyl-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45230126
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
N-(3-hydroxypropyl)-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45245179
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
[1-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-morpholin-4-ylmethanone
CID 42500161
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 42272938) is [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is COc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc1C.
What is the InChIKey of [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is AWDMLZXOMIWQMV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17-13-18(8-9-21(17)29-2)14-25-10-6-7-19(15-25)27-16-20(23-24-27)22(28)26-11-4-3-5-12-26/h8-9,13,16,19H,3-7,10-12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 397.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42272938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).