(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone

C22H29N3O2S — CID 92989700

IUPAC(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C[C@H]3CN(Cc4ccsc4)CCO3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-18-2-4-20(5-3-18)22(26)25-9-7-23(8-10-25)15-21-16-24(11-12-27-21)14-19-6-13-28-17-19/h2-6,13,17,21H,7-12,14-16H2,1H3/t21-/m0/s1
InChIKeyUJXLPUGCOXORAS-NRFANRHFSA-N
MW399.56 g/mol
LogP2.72
Rot. Bonds5

About (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone

(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 92989700) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID92989700
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(C[C@H]3CN(Cc4ccsc4)CCO3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-18-2-4-20(5-3-18)22(26)25-9-7-23(8-10-25)15-21-16-24(11-12-27-21)14-19-6-13-28-17-19/h2-6,13,17,21H,7-12,14-16H2,1H3/t21-/m0/s1
InChIKeyUJXLPUGCOXORAS-NRFANRHFSA-N
XLogP2.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(2S)-4-[(3,5-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92989684
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86895517
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86895534
[2-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 42861811
[4-[[4-(3-fluorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42861807
N-[4-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 6733780
[4-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060338
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3788667
[4-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060337

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone (CID 92989700) is (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(C[C@H]3CN(Cc4ccsc4)CCO3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is UJXLPUGCOXORAS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-18-2-4-20(5-3-18)22(26)25-9-7-23(8-10-25)15-21-16-24(11-12-27-21)14-19-6-13-28-17-19/h2-6,13,17,21H,7-12,14-16H2,1H3/t21-/m0/s1.
What are the key properties of (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone?
(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 399.56 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 92989700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).