N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide

C28H34N4O2S — CID 142829443

IUPACN-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide
SMILESCc1ccc(C[C@@H](NC=O)C(=O)N2CCN(c3ccccc3CNCCc3cccs3)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)19-26(30-21-33)28(34)32-16-14-31(15-17-32)27-7-3-2-5-24(27)20-29-13-12-25-6-4-18-35-25/h2-11,18,21,26,29H,12-17,19-20H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyQHGJVDSFLSCEBR-AREMUKBSSA-N
MW490.67 g/mol
LogP3.39
Rot. Bonds11

About N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide

N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide (PubChem CID 142829443) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide
PubChem CID142829443
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC NameN-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide
SMILESCc1ccc(C[C@@H](NC=O)C(=O)N2CCN(c3ccccc3CNCCc3cccs3)CC2)cc1
InChIInChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)19-26(30-21-33)28(34)32-16-14-31(15-17-32)27-7-3-2-5-24(27)20-29-13-12-25-6-4-18-35-25/h2-11,18,21,26,29H,12-17,19-20H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyQHGJVDSFLSCEBR-AREMUKBSSA-N
XLogP3.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide?
The IUPAC name of N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide (CID 142829443) is N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide.
What is the SMILES notation for N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide?
The canonical SMILES for N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide is Cc1ccc(C[C@@H](NC=O)C(=O)N2CCN(c3ccccc3CNCCc3cccs3)CC2)cc1.
What is the InChIKey of N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide?
The InChIKey is QHGJVDSFLSCEBR-AREMUKBSSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-22-8-10-23(11-9-22)19-26(30-21-33)28(34)32-16-14-31(15-17-32)27-7-3-2-5-24(27)20-29-13-12-25-6-4-18-35-25/h2-11,18,21,26,29H,12-17,19-20H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide?
N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide has a molecular weight of 490.67 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-methylphenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]formamide is sourced from PubChem (CID 142829443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).