4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C27H25ClN6O2S — CID 175711851

About 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 175711851) has the molecular formula C27H25ClN6O2S and a molecular weight of 533.06 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 175711851
• Molecular Formula: C27H25ClN6O2S
• Molecular Weight: 533.06 g/mol
• Exact Mass: 532.14
• IUPAC Name: 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CN1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1=O
• InChI: InChI=1S/C27H25ClN6O2S/c1-32-14-23(35)34(26(32)36)13-19-12-22-25(37-19)20(2-6-31-22)21-11-18(28)10-17-3-9-33(24(17)21)16-27(15-29)4-7-30-8-5-27/h2-3,6,9-12,30H,4-5,7-8,13-14,16H2,1H3
• InChIKey: UMNYAPZUEHDGOQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.06
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 175711851) is 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CN1CC(=O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1=O.

What is the InChIKey of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is UMNYAPZUEHDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2S/c1-32-14-23(35)34(26(32)36)13-19-12-22-25(37-19)20(2-6-31-22)21-11-18(28)10-17-3-9-33(24(17)21)16-27(15-29)4-7-30-8-5-27/h2-3,6,9-12,30H,4-5,7-8,13-14,16H2,1H3.

What are the key properties of 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 533.06 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175711851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).