N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide

C22H27N5O2S — CID 2916136

IUPACN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30)
InChIKeyFSNAXXUDHGVCMG-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.06
Rot. Bonds5

About N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide

N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 2916136) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide
PubChem CID2916136
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30)
InChIKeyFSNAXXUDHGVCMG-UHFFFAOYSA-N
XLogP2.06
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide (CID 2916136) is N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is FSNAXXUDHGVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-17-7-9-19(10-8-17)24-21(29)20(28)23-11-12-26-13-15-27(16-14-26)22(30)25-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,28)(H,24,29)(H,25,30).
What are the key properties of N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide?
N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 425.56 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[2-[4-(phenylcarbamothioyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2916136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).