N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide

C26H36N6OS — CID 166077235

About N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide

N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (PubChem CID 166077235) has the molecular formula C26H36N6OS and a molecular weight of 480.68 g/mol. Its IUPAC name is N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
• PubChem CID: 166077235
• Molecular Formula: C26H36N6OS
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.27
• IUPAC Name: N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
• SMILES: Cc1cc(-c2[nH]c3sc(C4CCN(C(=O)CN(C)C)CC4)c(C)c3c2C(C)C)cnc1/N=C/N
• InChI: InChI=1S/C26H36N6OS/c1-15(2)21-22-17(4)24(18-7-9-32(10-8-18)20(33)13-31(5)6)34-26(22)30-23(21)19-11-16(3)25(28-12-19)29-14-27/h11-12,14-15,18,30H,7-10,13H2,1-6H3,(H2,27,28,29)
• InChIKey: PBFABKZDMKDJTO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 90.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The IUPAC name of N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (CID 166077235) is N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.

What is the SMILES notation for N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The canonical SMILES for N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is Cc1cc(-c2[nH]c3sc(C4CCN(C(=O)CN(C)C)CC4)c(C)c3c2C(C)C)cnc1/N=C/N.

What is the InChIKey of N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The InChIKey is PBFABKZDMKDJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6OS/c1-15(2)21-22-17(4)24(18-7-9-32(10-8-18)20(33)13-31(5)6)34-26(22)30-23(21)19-11-16(3)25(28-12-19)29-14-27/h11-12,14-15,18,30H,7-10,13H2,1-6H3,(H2,27,28,29).

What are the key properties of N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide has a molecular weight of 480.68 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is sourced from PubChem (CID 166077235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).