(2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide

C27H34N6O — CID 41183359

About (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide

(2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide (PubChem CID 41183359) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide
• PubChem CID: 41183359
• Molecular Formula: C27H34N6O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.28
• IUPAC Name: (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide
• SMILES: C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C27H34N6O/c1-20(27(34)29-22-12-14-24(15-13-22)32-16-5-3-6-17-32)28-23-10-8-9-21(19-23)26-31-30-25-11-4-2-7-18-33(25)26/h8-10,12-15,19-20,28H,2-7,11,16-18H2,1H3,(H,29,34)/t20-/m0/s1
• InChIKey: YVDNLSWYFBRYLT-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide?

The IUPAC name of (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide (CID 41183359) is (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide.

What is the SMILES notation for (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide?

The canonical SMILES for (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide is C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide?

The InChIKey is YVDNLSWYFBRYLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N6O/c1-20(27(34)29-22-12-14-24(15-13-22)32-16-5-3-6-17-32)28-23-10-8-9-21(19-23)26-31-30-25-11-4-2-7-18-33(25)26/h8-10,12-15,19-20,28H,2-7,11,16-18H2,1H3,(H,29,34)/t20-/m0/s1.

What are the key properties of (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide?

(2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide has a molecular weight of 458.61 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide is sourced from PubChem (CID 41183359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).