1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide

C30H30N4O2S — CID 155473243

IUPAC1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide
SMILESCc1ccc(CN(C(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c2ccccc2)s1
InChIInChI=1S/C30H30N4O2S/c1-24-17-18-28(37-24)23-33(25-11-5-2-6-12-25)29(35)31-19-21-32(22-20-31)30(36)34(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18H,19-23H2,1H3
InChIKeyTYXSAFXXRYYBKR-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.76
Rot. Bonds5

About 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide

1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide (PubChem CID 155473243) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide
PubChem CID155473243
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC Name1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide
SMILESCc1ccc(CN(C(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c2ccccc2)s1
InChIInChI=1S/C30H30N4O2S/c1-24-17-18-28(37-24)23-33(25-11-5-2-6-12-25)29(35)31-19-21-32(22-20-31)30(36)34(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18H,19-23H2,1H3
InChIKeyTYXSAFXXRYYBKR-UHFFFAOYSA-N
XLogP6.76
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide (CID 155473243) is 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide is Cc1ccc(CN(C(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c2ccccc2)s1.
What is the InChIKey of 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide?
The InChIKey is TYXSAFXXRYYBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2S/c1-24-17-18-28(37-24)23-33(25-11-5-2-6-12-25)29(35)31-19-21-32(22-20-31)30(36)34(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-18H,19-23H2,1H3.
What are the key properties of 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide?
1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide has a molecular weight of 510.66 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-methylthiophen-2-yl)methyl]-1-N,4-N,4-N-triphenylpiperazine-1,4-dicarboxamide is sourced from PubChem (CID 155473243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).