[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C22H29N3O2S — CID 42532820

IUPAC[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCOc1ccc(N2CCN([C@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-17-9-15-28-21(17)22(26)25-10-3-4-19(16-25)24-13-11-23(12-14-24)18-5-7-20(27-2)8-6-18/h5-9,15,19H,3-4,10-14,16H2,1-2H3/t19-/m0/s1
InChIKeyAQLFMLWJEJQMDZ-IBGZPJMESA-N
MW399.56 g/mol
LogP3.49
Rot. Bonds4

About [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 42532820) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID42532820
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCOc1ccc(N2CCN([C@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-17-9-15-28-21(17)22(26)25-10-3-4-19(16-25)24-13-11-23(12-14-24)18-5-7-20(27-2)8-6-18/h5-9,15,19H,3-4,10-14,16H2,1-2H3/t19-/m0/s1
InChIKeyAQLFMLWJEJQMDZ-IBGZPJMESA-N
XLogP3.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 45194665
(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 55917383
(4-methoxyphenyl)-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25473895
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 42532820) is [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1.
What is the InChIKey of [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is AQLFMLWJEJQMDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17-9-15-28-21(17)22(26)25-10-3-4-19(16-25)24-13-11-23(12-14-24)18-5-7-20(27-2)8-6-18/h5-9,15,19H,3-4,10-14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 399.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 42532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).