N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

C29H37N5O4S — CID 68888133

About N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68888133) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68888133
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C29H37N5O4S/c1-19(2)17-22(30-27(36)21-8-6-20(7-9-21)25-5-4-16-39-25)28(37)33-11-10-23-26(33)24(35)18-34(23)29(38)32-14-12-31(3)13-15-32/h4-9,16,19,22-23,26H,10-15,17-18H2,1-3H3,(H,30,36)
• InChIKey: VITVXVJEPGOCDS-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68888133) is N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)N1CCN(C)CC1.

What is the InChIKey of N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The InChIKey is VITVXVJEPGOCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-19(2)17-22(30-27(36)21-8-6-20(7-9-21)25-5-4-16-39-25)28(37)33-11-10-23-26(33)24(35)18-34(23)29(38)32-14-12-31(3)13-15-32/h4-9,16,19,22-23,26H,10-15,17-18H2,1-3H3,(H,30,36).

What are the key properties of N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 551.71 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68888133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).