4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide

C22H28N4O2S — CID 18094225

IUPAC4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCSc1ccc(CN(C)CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-24(16-18-8-10-20(29-2)11-9-18)17-21(27)25-12-14-26(15-13-25)22(28)23-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28)
InChIKeyHJLCCXMJLDHWFN-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.22
Rot. Bonds6

About 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide

4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 18094225) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
PubChem CID18094225
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCSc1ccc(CN(C)CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N4O2S/c1-24(16-18-8-10-20(29-2)11-9-18)17-21(27)25-12-14-26(15-13-25)22(28)23-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28)
InChIKeyHJLCCXMJLDHWFN-UHFFFAOYSA-N
XLogP3.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide (CID 18094225) is 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide is CSc1ccc(CN(C)CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is HJLCCXMJLDHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-24(16-18-8-10-20(29-2)11-9-18)17-21(27)25-12-14-26(15-13-25)22(28)23-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,28).
What are the key properties of 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 18094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).