[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

C33H33N5O2S — CID 127053108

About [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (PubChem CID 127053108) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
• PubChem CID: 127053108
• Molecular Formula: C33H33N5O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.24
• IUPAC Name: [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3cc4c(s3)CCN(c3cccc(-c5nc6ccccc6n5C)c3)C4)CC2)cc1
• InChI: InChI=1S/C33H33N5O2S/c1-35-29-9-4-3-8-28(29)34-32(35)23-6-5-7-26(20-23)38-15-14-30-24(22-38)21-31(41-30)33(39)37-18-16-36(17-19-37)25-10-12-27(40-2)13-11-25/h3-13,20-21H,14-19,22H2,1-2H3
• InChIKey: ZYTAHNCIMPITHH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 53.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?

The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone (CID 127053108) is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone.

What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?

The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc4c(s3)CCN(c3cccc(-c5nc6ccccc6n5C)c3)C4)CC2)cc1.

What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?

The InChIKey is ZYTAHNCIMPITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c1-35-29-9-4-3-8-28(29)34-32(35)23-6-5-7-26(20-23)38-15-14-30-24(22-38)21-31(41-30)33(39)37-18-16-36(17-19-37)25-10-12-27(40-2)13-11-25/h3-13,20-21H,14-19,22H2,1-2H3.

What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone?

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone has a molecular weight of 563.73 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanone is sourced from PubChem (CID 127053108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).