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

C30H27ClF3N7O2S — CID 23107906

IUPACN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C30H27ClF3N7O2S/c1-19-18-44-28(25(19)27(43)39-37-16-20-6-7-24(31)23(15-20)30(32,33)34)38-26(42)22-5-2-4-21(14-22)17-40-10-12-41(13-11-40)29-35-8-3-9-36-29/h2-9,14-16,18H,10-13,17H2,1H3,(H,38,42)(H,39,43)/b37-16+
InChIKeyZTVPNXAQTIMHRP-YLYVUXRMSA-N
MW642.11 g/mol
LogP5.86
Rot. Bonds8

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

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 23107906) has the molecular formula C30H27ClF3N7O2S and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID23107906
Molecular FormulaC30H27ClF3N7O2S
Molecular Weight642.11 g/mol
Exact Mass641.16
IUPAC NameN-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C30H27ClF3N7O2S/c1-19-18-44-28(25(19)27(43)39-37-16-20-6-7-24(31)23(15-20)30(32,33)34)38-26(42)22-5-2-4-21(14-22)17-40-10-12-41(13-11-40)29-35-8-3-9-36-29/h2-9,14-16,18H,10-13,17H2,1H3,(H,38,42)(H,39,43)/b37-16+
InChIKeyZTVPNXAQTIMHRP-YLYVUXRMSA-N
XLogP5.86
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 55.86
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

(2-Amino-4-((4-(pyrimidin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068718
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-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
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
2-chloro-4-fluoro-N-[4-methyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 46480136
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23107731
4-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 23108135
4-methyl-N-[(4-methylphenyl)methylideneamino]-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66637908
N-[(3,4-dimethylphenyl)methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide
CID 66639360

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 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) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]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-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]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(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is ZTVPNXAQTIMHRP-YLYVUXRMSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2S/c1-19-18-44-28(25(19)27(43)39-37-16-20-6-7-24(31)23(15-20)30(32,33)34)38-26(42)22-5-2-4-21(14-22)17-40-10-12-41(13-11-40)29-35-8-3-9-36-29/h2-9,14-16,18H,10-13,17H2,1H3,(H,38,42)(H,39,43)/b37-16+.
What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide?
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 642.11 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-2-[[3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 23107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).