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

C25H22N4O3S — CID 55381184

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 55381184) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
• PubChem CID: 55381184
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
• SMILES: O=C(CCn1c(=O)oc2ccccc21)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
• InChI: InChI=1S/C25H22N4O3S/c30-21(13-14-29-18-10-4-5-11-19(18)32-25(29)31)28-24-22(15-7-1-6-12-20(15)33-24)23-26-16-8-2-3-9-17(16)27-23/h2-5,8-11H,1,6-7,12-14H2,(H,26,27)(H,28,30)
• InChIKey: QSMGNQVSWITOBG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oxo-1,3-benzoxazol-3-yl)propanamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 55381184) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-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-oxo-1,3-benzoxazol-3-yl)propanamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2.

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

The InChIKey is QSMGNQVSWITOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-21(13-14-29-18-10-4-5-11-19(18)32-25(29)31)28-24-22(15-7-1-6-12-20(15)33-24)23-26-16-8-2-3-9-17(16)27-23/h2-5,8-11H,1,6-7,12-14H2,(H,26,27)(H,28,30).

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

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 458.54 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 55381184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).