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

C29H28FN7O2S — CID 23107478

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)N/N=C/c1cccc(F)c1
InChIInChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-5-3-8-24(30)16-21)34-26(38)23-7-2-6-22(15-23)18-36-11-13-37(14-12-36)29-31-9-4-10-32-29/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,38)(H,35,39)/b33-17+
InChIKeyYMOGTSCGHCTVNW-ATZGPIRCSA-N
MW557.66 g/mol
LogP4.32
Rot. Bonds8

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

N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 23107478) has the molecular formula C29H28FN7O2S and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID23107478
Molecular FormulaC29H28FN7O2S
Molecular Weight557.66 g/mol
Exact Mass557.20
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)N/N=C/c1cccc(F)c1
InChIInChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-5-3-8-24(30)16-21)34-26(38)23-7-2-6-22(15-23)18-36-11-13-37(14-12-36)29-31-9-4-10-32-29/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,38)(H,35,39)/b33-17+
InChIKeyYMOGTSCGHCTVNW-ATZGPIRCSA-N
XLogP4.32
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.32
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-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 23107478) is N-[(E)-(3-fluorophenyl)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-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is Cc1csc(NC(=O)c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1C(=O)N/N=C/c1cccc(F)c1.
What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is YMOGTSCGHCTVNW-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-5-3-8-24(30)16-21)34-26(38)23-7-2-6-22(15-23)18-36-11-13-37(14-12-36)29-31-9-4-10-32-29/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,38)(H,35,39)/b33-17+.
What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 23107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).