N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C27H26N4O3S — CID 55451631

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55451631) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
• PubChem CID: 55451631
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
• SMILES: CC1Oc2ccccc2N(CCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)C1=O
• InChI: InChI=1S/C27H26N4O3S/c1-16-27(33)31(20-11-5-6-12-21(20)34-16)15-14-23(32)30-26-24(17-8-2-7-13-22(17)35-26)25-28-18-9-3-4-10-19(18)29-25/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,28,29)(H,30,32)
• InChIKey: AZOQYXCKVFUIHE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55451631) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2sc3c(c2-c2nc4ccccc4[nH]2)CCCC3)C1=O.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?

The InChIKey is AZOQYXCKVFUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16-27(33)31(20-11-5-6-12-21(20)34-16)15-14-23(32)30-26-24(17-8-2-7-13-22(17)35-26)25-28-18-9-3-4-10-19(18)29-25/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,28,29)(H,30,32).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 486.60 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55451631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).