4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C27H37N5O5S — CID 67345373

About 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67345373) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
• PubChem CID: 67345373
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1
• InChI: InChI=1S/C27H37N5O5S/c1-30-11-4-12-31(16-15-30)25(33)17-20-9-13-32(14-10-20)26-24(18-23(19-28-26)38(3,35)36)29-27(34)21-5-7-22(37-2)8-6-21/h5-8,18-20H,4,9-17H2,1-3H3,(H,29,34)
• InChIKey: BHKQTFCPSZOJHP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67345373) is 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is COc1ccc(C(=O)Nc2cc(S(C)(=O)=O)cnc2N2CCC(CC(=O)N3CCCN(C)CC3)CC2)cc1.

What is the InChIKey of 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?

The InChIKey is BHKQTFCPSZOJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-30-11-4-12-31(16-15-30)25(33)17-20-9-13-32(14-10-20)26-24(18-23(19-28-26)38(3,35)36)29-27(34)21-5-7-22(37-2)8-6-21/h5-8,18-20H,4,9-17H2,1-3H3,(H,29,34).

What are the key properties of 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?

4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67345373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).