N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide

C26H36N6OS — CID 129076339

IUPACN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide
SMILESC=C(/C=C\C)/N=C(\C)CNCCc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)cs1
InChIInChI=1S/C26H36N6OS/c1-5-8-20(2)29-21(3)17-27-12-11-25-30-23(19-34-25)26(33)28-18-22-9-6-7-10-24(22)32-15-13-31(4)14-16-32/h5-10,19,27H,2,11-18H2,1,3-4H3,(H,28,33)/b8-5-,29-21+
InChIKeyCBWZZPFHORDQGN-SCNGXZPBSA-N
MW480.68 g/mol
LogP3.51
Rot. Bonds11

About N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 129076339) has the molecular formula C26H36N6OS and a molecular weight of 480.68 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID129076339
Molecular FormulaC26H36N6OS
Molecular Weight480.68 g/mol
Exact Mass480.27
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide
SMILESC=C(/C=C\C)/N=C(\C)CNCCc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)cs1
InChIInChI=1S/C26H36N6OS/c1-5-8-20(2)29-21(3)17-27-12-11-25-30-23(19-34-25)26(33)28-18-22-9-6-7-10-24(22)32-15-13-31(4)14-16-32/h5-10,19,27H,2,11-18H2,1,3-4H3,(H,28,33)/b8-5-,29-21+
InChIKeyCBWZZPFHORDQGN-SCNGXZPBSA-N
XLogP3.51
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
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N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
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CID 56517826
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzo[f]quinoline-5-carboxamide
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2-propyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 72882431
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-1,3-thiazole-4-carboxamide
CID 146251672
N-[4-[2-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
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CID 71840295
1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide (CID 129076339) is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide is C=C(/C=C\C)/N=C(\C)CNCCc1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)cs1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CBWZZPFHORDQGN-SCNGXZPBSA-N. The full InChI is InChI=1S/C26H36N6OS/c1-5-8-20(2)29-21(3)17-27-12-11-25-30-23(19-34-25)26(33)28-18-22-9-6-7-10-24(22)32-15-13-31(4)14-16-32/h5-10,19,27H,2,11-18H2,1,3-4H3,(H,28,33)/b8-5-,29-21+.
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide?
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[2-[2-[(3Z)-penta-1,3-dien-2-yl]iminopropylamino]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129076339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).