1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C30H33N3O4S — CID 46078409

About 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 46078409) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 46078409
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: Cc1ccc(C2c3ccsc3CCN2CCC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)C(C)C2)cc1
• InChI: InChI=1S/C30H33N3O4S/c1-20-3-5-22(6-4-20)29-24-11-16-38-27(24)9-12-31(29)13-10-28(34)32-14-15-33(21(2)18-32)30(35)23-7-8-25-26(17-23)37-19-36-25/h3-8,11,16-17,21,29H,9-10,12-15,18-19H2,1-2H3
• InChIKey: QZSXFIVFABVJPG-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 46078409) is 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccc(C2c3ccsc3CCN2CCC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)C(C)C2)cc1.

What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The InChIKey is QZSXFIVFABVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-20-3-5-22(6-4-20)29-24-11-16-38-27(24)9-12-31(29)13-10-28(34)32-14-15-33(21(2)18-32)30(35)23-7-8-25-26(17-23)37-19-36-25/h3-8,11,16-17,21,29H,9-10,12-15,18-19H2,1-2H3.

What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 531.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46078409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).