N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C46H39N9O5S2 — CID 154695594

About N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695594) has the molecular formula C46H39N9O5S2 and a molecular weight of 862.01 g/mol. Its IUPAC name is N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154695594
• Molecular Formula: C46H39N9O5S2
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.25
• IUPAC Name: N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: CC(C)(COc1ccccc1)c1csc(NC(=O)c2cc(-c3cc(Cn4cccc4C(=O)Nc4nc(/C=C/c5ccc([N+](=O)[O-])cc5)cs4)ccn3)cn2Cc2ccncc2)n1
• InChI: InChI=1S/C46H39N9O5S2/c1-46(2,30-60-37-7-4-3-5-8-37)41-29-62-45(50-41)52-43(57)40-24-34(27-54(40)25-32-16-19-47-20-17-32)38-23-33(18-21-48-38)26-53-22-6-9-39(53)42(56)51-44-49-35(28-61-44)13-10-31-11-14-36(15-12-31)55(58)59/h3-24,27-29H,25-26,30H2,1-2H3,(H,49,51,56)(H,50,52,57)/b13-10+
• InChIKey: DVCLRFHBFQXIPF-JLHYYAGUSA-N
• XLogP: 9.70
• TPSA: 171.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695594) is N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)(COc1ccccc1)c1csc(NC(=O)c2cc(-c3cc(Cn4cccc4C(=O)Nc4nc(/C=C/c5ccc([N+](=O)[O-])cc5)cs4)ccn3)cn2Cc2ccncc2)n1.

What is the InChIKey of N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is DVCLRFHBFQXIPF-JLHYYAGUSA-N. The full InChI is InChI=1S/C46H39N9O5S2/c1-46(2,30-60-37-7-4-3-5-8-37)41-29-62-45(50-41)52-43(57)40-24-34(27-54(40)25-32-16-19-47-20-17-32)38-23-33(18-21-48-38)26-53-22-6-9-39(53)42(56)51-44-49-35(28-61-44)13-10-31-11-14-36(15-12-31)55(58)59/h3-24,27-29H,25-26,30H2,1-2H3,(H,49,51,56)(H,50,52,57)/b13-10+.

What are the key properties of N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 862.01 g/mol, XLogP of 9.70, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methyl-1-phenoxypropan-2-yl)-1,3-thiazol-2-yl]-4-[4-[[2-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).