[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

C22H26N4O3 — CID 16671497

IUPAC[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(Cn4cccn4)o3)[C@@H](C)C2)c1
InChIInChI=1S/C22H26N4O3/c1-17-14-24(15-18-5-3-6-19(13-18)28-2)11-12-26(17)22(27)21-8-7-20(29-21)16-25-10-4-9-23-25/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyKWJUISVOZRWAQA-KRWDZBQOSA-N
MW394.48 g/mol
LogP2.88
Rot. Bonds6

About [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (PubChem CID 16671497) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
PubChem CID16671497
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(Cn4cccn4)o3)[C@@H](C)C2)c1
InChIInChI=1S/C22H26N4O3/c1-17-14-24(15-18-5-3-6-19(13-18)28-2)11-12-26(17)22(27)21-8-7-20(29-21)16-25-10-4-9-23-25/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m0/s1
InChIKeyKWJUISVOZRWAQA-KRWDZBQOSA-N
XLogP2.88
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
(2-tert-butylpyrimidin-5-yl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 51593320
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 102738213
1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 16671127
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 79030798
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 114680093
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 133111134
[4-(2-phenoxyethyl)piperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 72839480
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
morpholin-4-yl-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 35762490
furan-2-yl-[4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 35523602

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (CID 16671497) is [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is COc1cccc(CN2CCN(C(=O)c3ccc(Cn4cccn4)o3)[C@@H](C)C2)c1.
What is the InChIKey of [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is KWJUISVOZRWAQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17-14-24(15-18-5-3-6-19(13-18)28-2)11-12-26(17)22(27)21-8-7-20(29-21)16-25-10-4-9-23-25/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 16671497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).