1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

C23H32N4O2S — CID 26743108

IUPAC1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1
InChIInChI=1S/C23H32N4O2S/c1-26-9-11-27(12-10-26)23(28)14-18-7-8-24-16-19(18)13-20-15-21(29-25-20)17-30-22-5-3-2-4-6-22/h2-6,15,18-19,24H,7-14,16-17H2,1H3/t18-,19-/m0/s1
InChIKeyRSFZVAWVAQPFQE-OALUTQOASA-N
MW428.60 g/mol
LogP2.90
Rot. Bonds7

About 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 26743108) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID26743108
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1
InChIInChI=1S/C23H32N4O2S/c1-26-9-11-27(12-10-26)23(28)14-18-7-8-24-16-19(18)13-20-15-21(29-25-20)17-30-22-5-3-2-4-6-22/h2-6,15,18-19,24H,7-14,16-17H2,1H3/t18-,19-/m0/s1
InChIKeyRSFZVAWVAQPFQE-OALUTQOASA-N
XLogP2.90
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743088
2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 74506182
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189
N-(3-hydroxyphenyl)-2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 74506178
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
CID 163134296
2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734812
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506223

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (CID 26743108) is 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is CN1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is RSFZVAWVAQPFQE-OALUTQOASA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-26-9-11-27(12-10-26)23(28)14-18-7-8-24-16-19(18)13-20-15-21(29-25-20)17-30-22-5-3-2-4-6-22/h2-6,15,18-19,24H,7-14,16-17H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 428.60 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 26743108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).