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

C29H28FN7O2S — CID 23108035

IUPACN-[(E)-(4-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/c1ccc(F)cc1
InChIInChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-6-8-24(30)9-7-21)34-26(38)23-5-2-4-22(16-23)18-36-12-14-37(15-13-36)29-31-10-3-11-32-29/h2-11,16-17,19H,12-15,18H2,1H3,(H,34,38)(H,35,39)/b33-17+
InChIKeyGYYUHNXUFHPOIW-ATZGPIRCSA-N
MW557.66 g/mol
LogP4.32
Rot. Bonds8

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

N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 23108035) has the molecular formula C29H28FN7O2S and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID23108035
Molecular FormulaC29H28FN7O2S
Molecular Weight557.66 g/mol
Exact Mass557.20
IUPAC NameN-[(E)-(4-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/c1ccc(F)cc1
InChIInChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-6-8-24(30)9-7-21)34-26(38)23-5-2-4-22(16-23)18-36-12-14-37(15-13-36)29-31-10-3-11-32-29/h2-11,16-17,19H,12-15,18H2,1H3,(H,34,38)(H,35,39)/b33-17+
InChIKeyGYYUHNXUFHPOIW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(Thiophen-2-YL)methyl]-2-[4-(2,4,6-trifluorobenzoyl)piperazin-1-YL]pyridine-3-carboxamide
CID 46084333
N-(thiophen-2-ylmethyl)-2-[4-(2,3,5-trifluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 46704696
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-[(3-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66637796
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66638751
N-[(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66639327
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66640460

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (CID 23108035) is N-[(E)-(4-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)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-(4-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/c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is GYYUHNXUFHPOIW-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H28FN7O2S/c1-20-19-40-28(25(20)27(39)35-33-17-21-6-8-24(30)9-7-21)34-26(38)23-5-2-4-22(16-23)18-36-12-14-37(15-13-36)29-31-10-3-11-32-29/h2-11,16-17,19H,12-15,18H2,1H3,(H,34,38)(H,35,39)/b33-17+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
N-[(E)-(4-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)-(4-fluorophenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 23108035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).