1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone

C23H30N2O3S — CID 43030406

IUPAC1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-17-5-7-20(8-6-17)29-16-23(26)25-11-9-24(10-12-25)15-19-14-22(28-4)21(27-3)13-18(19)2/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKeyMTWICMRUOYIKKN-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.76
Rot. Bonds7

About 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone

1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 43030406) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID43030406
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O3S/c1-17-5-7-20(8-6-17)29-16-23(26)25-11-9-24(10-12-25)15-19-14-22(28-4)21(27-3)13-18(19)2/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKeyMTWICMRUOYIKKN-UHFFFAOYSA-N
XLogP3.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 24579913
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 16577500
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8719515
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 24580217
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55416242
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 17477642
[2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 17471435

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 43030406) is 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is COc1cc(C)c(CN2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is MTWICMRUOYIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-5-7-20(8-6-17)29-16-23(26)25-11-9-24(10-12-25)15-19-14-22(28-4)21(27-3)13-18(19)2/h5-8,13-14H,9-12,15-16H2,1-4H3.
What are the key properties of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 414.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 43030406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).