ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C41H57N11O3S3 — CID 143666066

About ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 143666066) has the molecular formula C41H57N11O3S3 and a molecular weight of 848.18 g/mol. Its IUPAC name is ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 143666066
• Molecular Formula: C41H57N11O3S3
• Molecular Weight: 848.18 g/mol
• Exact Mass: 847.38
• IUPAC Name: ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: C=N/C=C(/NC(=O)c1csc(N2Cc3ccc(SC)cc3C2=O)n1)C(=C)NC.CC.CN.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccccc2)n1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19N5O2S2.C19H19N5OS.C2H6.CH5N.4H2/c1-11(21-3)15(8-20-2)22-17(25)16-10-28-19(23-16)24-9-12-5-6-13(27-4)7-14(12)18(24)26;25-18(16-13-26-19(23-16)14-4-2-1-3-5-14)22-15-12-21-7-6-17(15)24-10-8-20-9-11-24;2*1-2;;;;/h5-8,10,21H,1-2,9H2,3-4H3,(H,22,25);1-7,12-13,20H,8-11H2,(H,22,25);1-2H3;2H2,1H3;4*1H/b15-8+
• InChIKey: GJUWEJJVOWNHPO-OSHOFKFASA-N
• XLogP: 7.48
• TPSA: 182.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.18
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 143666066) is ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is C=N/C=C(/NC(=O)c1csc(N2Cc3ccc(SC)cc3C2=O)n1)C(=C)NC.CC.CN.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccccc2)n1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is GJUWEJJVOWNHPO-OSHOFKFASA-N. The full InChI is InChI=1S/C19H19N5O2S2.C19H19N5OS.C2H6.CH5N.4H2/c1-11(21-3)15(8-20-2)22-17(25)16-10-28-19(23-16)24-9-12-5-6-13(27-4)7-14(12)18(24)26;25-18(16-13-26-19(23-16)14-4-2-1-3-5-14)22-15-12-21-7-6-17(15)24-10-8-20-9-11-24;2*1-2;;;;/h5-8,10,21H,1-2,9H2,3-4H3,(H,22,25);1-7,12-13,20H,8-11H2,(H,22,25);1-2H3;2H2,1H3;4*1H/b15-8+;;;;;;;.

What are the key properties of ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 848.18 g/mol, XLogP of 7.48, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanamine;N-[(1E)-3-(methylamino)-1-(methylideneamino)buta-1,3-dien-2-yl]-2-(5-methylsulfanyl-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide;molecular hydrogen;2-phenyl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143666066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).