(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

C24H32N2O3S — CID 6734510

IUPAC(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cccc(COC(=O)N2CCN(Cc3ccccc3SC(C)(C)C)CC2)c1
InChIInChI=1S/C24H32N2O3S/c1-24(2,3)30-22-11-6-5-9-20(22)17-25-12-14-26(15-13-25)23(27)29-18-19-8-7-10-21(16-19)28-4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyIHDIMQUBLUUAKN-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.04
Rot. Bonds6

About (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6734510) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6734510
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cccc(COC(=O)N2CCN(Cc3ccccc3SC(C)(C)C)CC2)c1
InChIInChI=1S/C24H32N2O3S/c1-24(2,3)30-22-11-6-5-9-20(22)17-25-12-14-26(15-13-25)23(27)29-18-19-8-7-10-21(16-19)28-4/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyIHDIMQUBLUUAKN-UHFFFAOYSA-N
XLogP5.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate (CID 6734510) is (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is COc1cccc(COC(=O)N2CCN(Cc3ccccc3SC(C)(C)C)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is IHDIMQUBLUUAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-24(2,3)30-22-11-6-5-9-20(22)17-25-12-14-26(15-13-25)23(27)29-18-19-8-7-10-21(16-19)28-4/h5-11,16H,12-15,17-18H2,1-4H3.
What are the key properties of (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate?
(3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).