4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide

C24H24N6OS — CID 59689588

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccsc2)C(c2ccccc2)C1
InChIInChI=1S/C24H24N6OS/c1-18-7-5-6-10-21(18)28-23(26-17-25)29-12-13-30(24(31)27-20-11-14-32-16-20)22(15-29)19-8-3-2-4-9-19/h2-11,14,16,22H,12-13,15H2,1H3,(H,26,28)(H,27,31)
InChIKeyOQJXNXHBVYNRRI-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.71
Rot. Bonds3

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide (PubChem CID 59689588) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
PubChem CID59689588
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccsc2)C(c2ccccc2)C1
InChIInChI=1S/C24H24N6OS/c1-18-7-5-6-10-21(18)28-23(26-17-25)29-12-13-30(24(31)27-20-11-14-32-16-20)22(15-29)19-8-3-2-4-9-19/h2-11,14,16,22H,12-13,15H2,1H3,(H,26,28)(H,27,31)
InChIKeyOQJXNXHBVYNRRI-UHFFFAOYSA-N
XLogP4.71
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide (CID 59689588) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccsc2)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide?
The InChIKey is OQJXNXHBVYNRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-18-7-5-6-10-21(18)28-23(26-17-25)29-12-13-30(24(31)27-20-11-14-32-16-20)22(15-29)19-8-3-2-4-9-19/h2-11,14,16,22H,12-13,15H2,1H3,(H,26,28)(H,27,31).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).