N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide

C20H25N3O2S — CID 3718768

IUPACN-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3ccccc3SC)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-25-17-10-8-16(9-11-17)21-20(24)23-14-12-22(13-15-23)18-6-4-5-7-19(18)26-2/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeyVNHYLTGGKLZRIW-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.16
Rot. Bonds5

About N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 3718768) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
PubChem CID3718768
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3ccccc3SC)CC2)cc1
InChIInChI=1S/C20H25N3O2S/c1-3-25-17-10-8-16(9-11-17)21-20(24)23-14-12-22(13-15-23)18-6-4-5-7-19(18)26-2/h4-11H,3,12-15H2,1-2H3,(H,21,24)
InChIKeyVNHYLTGGKLZRIW-UHFFFAOYSA-N
XLogP4.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide (CID 3718768) is N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(c3ccccc3SC)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is VNHYLTGGKLZRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-25-17-10-8-16(9-11-17)21-20(24)23-14-12-22(13-15-23)18-6-4-5-7-19(18)26-2/h4-11H,3,12-15H2,1-2H3,(H,21,24).
What are the key properties of N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(2-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3718768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).