4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

C30H31N7O2S — CID 66637908

IUPAC4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(C=NNC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C30H31N7O2S/c1-21-7-9-23(10-8-21)18-33-35-28(39)26-22(2)20-40-29(26)34-27(38)25-6-3-5-24(17-25)19-36-13-15-37(16-14-36)30-31-11-4-12-32-30/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyGQTSYUIIYADRGE-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.49
Rot. Bonds8

About 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide

4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 66637908) has the molecular formula C30H31N7O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID66637908
Molecular FormulaC30H31N7O2S
Molecular Weight553.69 g/mol
Exact Mass553.23
IUPAC Name4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(C=NNC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C30H31N7O2S/c1-21-7-9-23(10-8-21)18-33-35-28(39)26-22(2)20-40-29(26)34-27(38)25-6-3-5-24(17-25)19-36-13-15-37(16-14-36)30-31-11-4-12-32-30/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyGQTSYUIIYADRGE-UHFFFAOYSA-N
XLogP4.49
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 66637908) is 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is Cc1ccc(C=NNC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is GQTSYUIIYADRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2S/c1-21-7-9-23(10-8-21)18-33-35-28(39)26-22(2)20-40-29(26)34-27(38)25-6-3-5-24(17-25)19-36-13-15-37(16-14-36)30-31-11-4-12-32-30/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 66637908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).