1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C26H29N3O3S — CID 93008322

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

1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008322) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 93008322
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccco1
• InChI: InChI=1S/C26H29N3O3S/c1-19-18-28(14-15-29(19)26(31)22-8-5-16-32-22)24(30)10-13-27-12-9-23-21(11-17-33-23)25(27)20-6-3-2-4-7-20/h2-8,11,16-17,19,25H,9-10,12-15,18H2,1H3/t19-,25+/m1/s1
• InChIKey: NUYDYOAYFJRNKZ-CLOONOSVSA-N
• XLogP: 4.05
• TPSA: 57.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008322) is 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

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

The canonical SMILES for 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccco1.

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

The InChIKey is NUYDYOAYFJRNKZ-CLOONOSVSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-19-18-28(14-15-29(19)26(31)22-8-5-16-32-22)24(30)10-13-27-12-9-23-21(11-17-33-23)25(27)20-6-3-2-4-7-20/h2-8,11,16-17,19,25H,9-10,12-15,18H2,1H3/t19-,25+/m1/s1.

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

1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 463.60 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).