(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C22H30N2O4S — CID 46957715

IUPAC(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CN2CCN(C(=O)c3csc(C(C)C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4S/c1-15(2)20-12-17(14-29-20)22(25)24-8-6-23(7-9-24)13-16-10-18(26-3)21(28-5)19(11-16)27-4/h10-12,14-15H,6-9,13H2,1-5H3
InChIKeySOQXMQIJUXUSFD-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.86
Rot. Bonds7

About (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 46957715) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID46957715
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(CN2CCN(C(=O)c3csc(C(C)C)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4S/c1-15(2)20-12-17(14-29-20)22(25)24-8-6-23(7-9-24)13-16-10-18(26-3)21(28-5)19(11-16)27-4/h10-12,14-15H,6-9,13H2,1-5H3
InChIKeySOQXMQIJUXUSFD-UHFFFAOYSA-N
XLogP3.86
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 46957495
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896241
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 38470437
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691

Frequently Asked Questions

What is the IUPAC name of (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 46957715) is (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cc(CN2CCN(C(=O)c3csc(C(C)C)c3)CC2)cc(OC)c1OC.
What is the InChIKey of (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is SOQXMQIJUXUSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15(2)20-12-17(14-29-20)22(25)24-8-6-23(7-9-24)13-16-10-18(26-3)21(28-5)19(11-16)27-4/h10-12,14-15H,6-9,13H2,1-5H3.
What are the key properties of (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 418.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylthiophen-3-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46957715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).