3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C22H22F2N4OS — CID 46053960

About 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053960) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 46053960
• Molecular Formula: C22H22F2N4OS
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cccs3)CC2)nc1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C22H22F2N4OS/c23-17-11-16(12-18(24)13-17)22(29)26-19-4-5-21(25-14-19)28-7-2-6-27(8-9-28)15-20-3-1-10-30-20/h1,3-5,10-14H,2,6-9,15H2,(H,26,29)
• InChIKey: YDUFUNQCAQZALR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 46053960) is 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3cccs3)CC2)nc1)c1cc(F)cc(F)c1.

What is the InChIKey of 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The InChIKey is YDUFUNQCAQZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c23-17-11-16(12-18(24)13-17)22(29)26-19-4-5-21(25-14-19)28-7-2-6-27(8-9-28)15-20-3-1-10-30-20/h1,3-5,10-14H,2,6-9,15H2,(H,26,29).

What are the key properties of 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-[6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).