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

C30H31N7O2S — CID 23108135

IUPAC4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(/C=N/NC(=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)/b33-18+
InChIKeyGQTSYUIIYADRGE-DPNNOFEESA-N
MW553.69 g/mol
LogP4.49
Rot. Bonds8

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

4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 23108135) has the molecular formula C30H31N7O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID23108135
Molecular FormulaC30H31N7O2S
Molecular Weight553.69 g/mol
Exact Mass553.23
IUPAC Name4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(/C=N/NC(=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)/b33-18+
InChIKeyGQTSYUIIYADRGE-DPNNOFEESA-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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Related Compounds

3-Amino-5,6-dimethyl-2-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 44267790
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44369875
N-(5-(3-(1-(pyrimidin-2-yl)piperazine-4-carbonyl)benzylthio)thiazol-2-yl)-4-(dimethylamino)benzamide
CID 44410456
[4-(4-Methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708989
4-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 162534094
2-[[4-(piperidine-1-carbonyl)benzoyl]amino]-N-[4-(trifluoromethyl)pyrimidin-2-yl]thiophene-3-carboxamide
CID 164612439
N-(4-methylpyrimidin-2-yl)-2-[[4-(piperidine-1-carbonyl)benzoyl]amino]thiophene-3-carboxamide
CID 164616937
2-[[3-fluoro-4-(piperidine-1-carbonyl)benzoyl]amino]-N-(4-methylpyrimidin-2-yl)thiophene-3-carboxamide
CID 164618299
N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23107478
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23107906
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23108035
N-[(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66637796

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 23108135) is 4-methyl-N-[(E)-(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-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is Cc1ccc(/C=N/NC(=O)c2c(C)csc2NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is GQTSYUIIYADRGE-DPNNOFEESA-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)/b33-18+.
What are the key properties of 4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
4-methyl-N-[(E)-(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-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 23108135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).