N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane

C31H44N4O3S — CID 154669294

About N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane

N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane (PubChem CID 154669294) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane.

Molecular Properties

• Compound Name: N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane
• PubChem CID: 154669294
• Molecular Formula: C31H44N4O3S
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.31
• IUPAC Name: N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane
• SMILES: C/C=C\C.CCC.CCC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccc(C)c(C(C)=O)c3)cs2)c1
• InChI: InChI=1S/C24H28N4O3S.C4H8.C3H8/c1-6-24(4,5)28-10-9-18(13-28)22(31)25-12-21(30)27-23-26-20(14-32-23)17-8-7-15(2)19(11-17)16(3)29;1-3-4-2;1-3-2/h7-11,13-14H,6,12H2,1-5H3,(H,25,31)(H,26,27,30);3-4H,1-2H3;3H2,1-2H3/b;4-3-
• InChIKey: JRYSINZHINPYSN-LWFKIUJUSA-N
• XLogP: 7.63
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane?

The IUPAC name of N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane (CID 154669294) is N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane.

What is the SMILES notation for N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane?

The canonical SMILES for N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane is C/C=C\C.CCC.CCC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccc(C)c(C(C)=O)c3)cs2)c1.

What is the InChIKey of N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane?

The InChIKey is JRYSINZHINPYSN-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H28N4O3S.C4H8.C3H8/c1-6-24(4,5)28-10-9-18(13-28)22(31)25-12-21(30)27-23-26-20(14-32-23)17-8-7-15(2)19(11-17)16(3)29;1-3-4-2;1-3-2/h7-11,13-14H,6,12H2,1-5H3,(H,25,31)(H,26,27,30);3-4H,1-2H3;3H2,1-2H3/b;4-3-;.

What are the key properties of N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane?

N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane has a molecular weight of 552.79 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(3-acetyl-4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-methylbutan-2-yl)pyrrole-3-carboxamide;(Z)-but-2-ene;propane is sourced from PubChem (CID 154669294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).