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

C27H36N6OS — CID 167217129

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

N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide (PubChem CID 167217129) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide
• PubChem CID: 167217129
• Molecular Formula: C27H36N6OS
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.27
• IUPAC Name: N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide
• SMILES: Cc1c(-c2[nH]c3sc(C4CCN(C5CCNC5=O)CC4)c(C)c3c2C(C)C)cnc(/N=C/N)c1C
• InChI: InChI=1S/C27H36N6OS/c1-14(2)21-22-17(5)24(18-7-10-33(11-8-18)20-6-9-29-26(20)34)35-27(22)32-23(21)19-12-30-25(31-13-28)16(4)15(19)3/h12-14,18,20,32H,6-11H2,1-5H3,(H,29,34)(H2,28,30,31)
• InChIKey: YKWFLJPOELLBMN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide?

The IUPAC name of N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide (CID 167217129) is N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide.

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

The canonical SMILES for N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide is Cc1c(-c2[nH]c3sc(C4CCN(C5CCNC5=O)CC4)c(C)c3c2C(C)C)cnc(/N=C/N)c1C.

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

The InChIKey is YKWFLJPOELLBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-14(2)21-22-17(5)24(18-7-10-33(11-8-18)20-6-9-29-26(20)34)35-27(22)32-23(21)19-12-30-25(31-13-28)16(4)15(19)3/h12-14,18,20,32H,6-11H2,1-5H3,(H,29,34)(H2,28,30,31).

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

N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide has a molecular weight of 492.69 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3,4-dimethyl-5-[3-methyl-2-[1-(2-oxopyrrolidin-3-yl)piperidin-4-yl]-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-5-yl]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 167217129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).