N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

C28H32N6O2S — CID 154668448

About N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 154668448) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 154668448
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
• SMILES: CC/C=C(/N=C\C=C(/C)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1)N1CCC1
• InChI: InChI=1S/C28H32N6O2S/c1-4-7-25(34-13-6-14-34)29-12-10-20(2)21-8-5-9-22(16-21)24-19-37-28(31-24)32-26(35)17-30-27(36)23-11-15-33(3)18-23/h5,7-12,15-16,18-19H,4,6,13-14,17H2,1-3H3,(H,30,36)(H,31,32,35)/b20-10+,25-7-,29-12-
• InChIKey: WXBHBJRLSKZXOO-DVJNQWLVSA-N
• XLogP: 4.95
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (CID 154668448) is N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is CC/C=C(/N=C\C=C(/C)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1)N1CCC1.

What is the InChIKey of N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

The InChIKey is WXBHBJRLSKZXOO-DVJNQWLVSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-4-7-25(34-13-6-14-34)29-12-10-20(2)21-8-5-9-22(16-21)24-19-37-28(31-24)32-26(35)17-30-27(36)23-11-15-33(3)18-23/h5,7-12,15-16,18-19H,4,6,13-14,17H2,1-3H3,(H,30,36)(H,31,32,35)/b20-10+,25-7-,29-12-.

What are the key properties of N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?

N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[(E,4Z)-4-[(E)-1-(azetidin-1-yl)but-1-enyl]iminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 154668448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).