3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane

C32H46N4O3S — CID 154669946

About 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane

3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane (PubChem CID 154669946) has the molecular formula C32H46N4O3S and a molecular weight of 566.81 g/mol. Its IUPAC name is 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane.

Molecular Properties

• Compound Name: 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane
• PubChem CID: 154669946
• Molecular Formula: C32H46N4O3S
• Molecular Weight: 566.81 g/mol
• Exact Mass: 566.33
• IUPAC Name: 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane
• SMILES: CC/C=C(\CCC)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1.CCC.CCC1COC1
• InChI: InChI=1S/C24H28N4O2S.C5H10O.C3H8/c1-4-7-17(8-5-2)18-9-6-10-19(13-18)21-16-31-24(26-21)27-22(29)14-25-23(30)20-11-12-28(3)15-20;1-2-5-3-6-4-5;1-3-2/h6-7,9-13,15-16H,4-5,8,14H2,1-3H3,(H,25,30)(H,26,27,29);5H,2-4H2,1H3;3H2,1-2H3/b17-7+
• InChIKey: GPZYEWDZZBEIQW-YDJBHICRSA-N
• XLogP: 7.57
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane?

The IUPAC name of 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane (CID 154669946) is 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane.

What is the SMILES notation for 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane?

The canonical SMILES for 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane is CC/C=C(\CCC)c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C)c3)n2)c1.CCC.CCC1COC1.

What is the InChIKey of 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane?

The InChIKey is GPZYEWDZZBEIQW-YDJBHICRSA-N. The full InChI is InChI=1S/C24H28N4O2S.C5H10O.C3H8/c1-4-7-17(8-5-2)18-9-6-10-19(13-18)21-16-31-24(26-21)27-22(29)14-25-23(30)20-11-12-28(3)15-20;1-2-5-3-6-4-5;1-3-2/h6-7,9-13,15-16H,4-5,8,14H2,1-3H3,(H,25,30)(H,26,27,29);5H,2-4H2,1H3;3H2,1-2H3/b17-7+;;.

What are the key properties of 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane?

3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane has a molecular weight of 566.81 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyloxetane;N-[2-[[4-[3-[(E)-hept-3-en-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide;propane is sourced from PubChem (CID 154669946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).