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

C31H33N7O2S — CID 23107731

IUPACN-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-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)cc1C
InChIInChI=1S/C31H33N7O2S/c1-21-8-9-24(16-22(21)2)18-34-36-29(40)27-23(3)20-41-30(27)35-28(39)26-7-4-6-25(17-26)19-37-12-14-38(15-13-37)31-32-10-5-11-33-31/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,35,39)(H,36,40)/b34-18+
InChIKeyAPWIHHCMWVLRKC-FABQOPTDSA-N
MW567.72 g/mol
LogP4.80
Rot. Bonds8

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

N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 23107731) has the molecular formula C31H33N7O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID23107731
Molecular FormulaC31H33N7O2S
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC NameN-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-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)cc1C
InChIInChI=1S/C31H33N7O2S/c1-21-8-9-24(16-22(21)2)18-34-36-29(40)27-23(3)20-41-30(27)35-28(39)26-7-4-6-25(17-26)19-37-12-14-38(15-13-37)31-32-10-5-11-33-31/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,35,39)(H,36,40)/b34-18+
InChIKeyAPWIHHCMWVLRKC-FABQOPTDSA-N
XLogP4.80
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.80
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 N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 23107731) is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-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)cc1C.
What is the InChIKey of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is APWIHHCMWVLRKC-FABQOPTDSA-N. The full InChI is InChI=1S/C31H33N7O2S/c1-21-8-9-24(16-22(21)2)18-34-36-29(40)27-23(3)20-41-30(27)35-28(39)26-7-4-6-25(17-26)19-37-12-14-38(15-13-37)31-32-10-5-11-33-31/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,35,39)(H,36,40)/b34-18+.
What are the key properties of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 567.72 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 23107731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).