4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C32H37ClN6O3S — CID 59484767

About 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484767) has the molecular formula C32H37ClN6O3S and a molecular weight of 621.21 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• PubChem CID: 59484767
• Molecular Formula: C32H37ClN6O3S
• Molecular Weight: 621.21 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• SMILES: O=C(NCCc1cccs1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
• InChI: InChI=1S/C32H37ClN6O3S/c33-27-19-23(7-8-28(27)42-24-11-15-39(16-12-24)32(41)21-4-1-2-5-21)38-30-26-18-22(9-13-34-29(26)36-20-37-30)31(40)35-14-10-25-6-3-17-43-25/h3,6-8,17-21,24H,1-2,4-5,9-16H2,(H,35,40)(H2,34,36,37,38)
• InChIKey: SYDZHIJKFMXUCD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.21
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484767) is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is O=C(NCCc1cccs1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.

What is the InChIKey of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The InChIKey is SYDZHIJKFMXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O3S/c33-27-19-23(7-8-28(27)42-24-11-15-39(16-12-24)32(41)21-4-1-2-5-21)38-30-26-18-22(9-13-34-29(26)36-20-37-30)31(40)35-14-10-25-6-3-17-43-25/h3,6-8,17-21,24H,1-2,4-5,9-16H2,(H,35,40)(H2,34,36,37,38).

What are the key properties of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 621.21 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).