ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

C33H46N4O3S — CID 168903028

About ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (PubChem CID 168903028) has the molecular formula C33H46N4O3S and a molecular weight of 578.82 g/mol. Its IUPAC name is ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• PubChem CID: 168903028
• Molecular Formula: C33H46N4O3S
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.33
• IUPAC Name: ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• SMILES: C=CC1=C(/C=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.CC.CNCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C19H26N2O3.C12H14N2S.C2H6/c1-5-8-14-11-21(18(23)16(14)6-2)17(13(3)4)19(24)20-10-7-9-15(20)12-22;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2;1-2/h5-6,8,12-13,15,17H,2,7,9-11H2,1,3-4H3;3-6,8,13H,7H2,1-2H3;1-2H3/b8-5-
• InChIKey: NDPUCGWCLQCXMV-XTKZWJJBSA-N
• XLogP: 5.97
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The IUPAC name of ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (CID 168903028) is ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

What is the SMILES notation for ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The canonical SMILES for ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is C=CC1=C(/C=C\C)CN(C(C(=O)N2CCCC2C=O)C(C)C)C1=O.CC.CNCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The InChIKey is NDPUCGWCLQCXMV-XTKZWJJBSA-N. The full InChI is InChI=1S/C19H26N2O3.C12H14N2S.C2H6/c1-5-8-14-11-21(18(23)16(14)6-2)17(13(3)4)19(24)20-10-7-9-15(20)12-22;1-9-12(15-8-14-9)11-5-3-10(4-6-11)7-13-2;1-2/h5-6,8,12-13,15,17H,2,7,9-11H2,1,3-4H3;3-6,8,13H,7H2,1-2H3;1-2H3/b8-5-;;.

What are the key properties of ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine has a molecular weight of 578.82 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 168903028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).