N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide

C26H29N5O2S — CID 166379656

About N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide

N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide (PubChem CID 166379656) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide
• PubChem CID: 166379656
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide
• SMILES: CC(C)C1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C#N)C1
• InChI: InChI=1S/C26H29N5O2S/c1-15(2)17-5-6-18-20(13-27)25(34-22(18)12-17)30-24(32)26(33)31-10-7-16(8-11-31)21-14-29-23-19(21)4-3-9-28-23/h3-4,9,14-17H,5-8,10-12H2,1-2H3,(H,28,29)(H,30,32)
• InChIKey: GHBGTOQIKSZSTN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide?

The IUPAC name of N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide (CID 166379656) is N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide?

The canonical SMILES for N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide is CC(C)C1CCc2c(sc(NC(=O)C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)c2C#N)C1.

What is the InChIKey of N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide?

The InChIKey is GHBGTOQIKSZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-15(2)17-5-6-18-20(13-27)25(34-22(18)12-17)30-24(32)26(33)31-10-7-16(8-11-31)21-14-29-23-19(21)4-3-9-28-23/h3-4,9,14-17H,5-8,10-12H2,1-2H3,(H,28,29)(H,30,32).

What are the key properties of N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide?

N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide has a molecular weight of 475.62 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 166379656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).