N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide

C25H33N5S — CID 164876372

About N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide

N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (PubChem CID 164876372) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
• PubChem CID: 164876372
• Molecular Formula: C25H33N5S
• Molecular Weight: 435.64 g/mol
• Exact Mass: 435.25
• IUPAC Name: N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
• SMILES: CCN1CC2(CCC(c3cc4[nH]c(-c5cnc(/N=C/N)c(C)c5)c(C(C)C)c4s3)C2)C1
• InChI: InChI=1S/C25H33N5S/c1-5-30-12-25(13-30)7-6-17(10-25)20-9-19-23(31-20)21(15(2)3)22(29-19)18-8-16(4)24(27-11-18)28-14-26/h8-9,11,14-15,17,29H,5-7,10,12-13H2,1-4H3,(H2,26,27,28)
• InChIKey: AMIADFOJXQPJGR-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 70.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The IUPAC name of N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (CID 164876372) is N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.

What is the SMILES notation for N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The canonical SMILES for N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is CCN1CC2(CCC(c3cc4[nH]c(-c5cnc(/N=C/N)c(C)c5)c(C(C)C)c4s3)C2)C1.

What is the InChIKey of N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

The InChIKey is AMIADFOJXQPJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S/c1-5-30-12-25(13-30)7-6-17(10-25)20-9-19-23(31-20)21(15(2)3)22(29-19)18-8-16(4)24(27-11-18)28-14-26/h8-9,11,14-15,17,29H,5-7,10,12-13H2,1-4H3,(H2,26,27,28).

What are the key properties of N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?

N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide has a molecular weight of 435.64 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[2-(2-ethyl-2-azaspiro[3.4]octan-6-yl)-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is sourced from PubChem (CID 164876372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).