5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide

C26H25N3O5S — CID 42379874

About 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide

5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide (PubChem CID 42379874) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide
• PubChem CID: 42379874
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide
• SMILES: CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)[C@@H]2COc4ccccc4O2)C3)cs1
• InChI: InChI=1S/C26H25N3O5S/c1-15-20(11-28-25(31)17-9-24(16(2)30)35-14-17)19-7-8-29(12-18(19)10-27-15)26(32)23-13-33-21-5-3-4-6-22(21)34-23/h3-6,9-10,14,23H,7-8,11-13H2,1-2H3,(H,28,31)/t23-/m0/s1
• InChIKey: RMNLNBIQZQVXQE-QHCPKHFHSA-N
• XLogP: 3.31
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide?

The IUPAC name of 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide (CID 42379874) is 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide.

What is the SMILES notation for 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide?

The canonical SMILES for 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide is CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)[C@@H]2COc4ccccc4O2)C3)cs1.

What is the InChIKey of 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide?

The InChIKey is RMNLNBIQZQVXQE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-15-20(11-28-25(31)17-9-24(16(2)30)35-14-17)19-7-8-29(12-18(19)10-27-15)26(32)23-13-33-21-5-3-4-6-22(21)34-23/h3-6,9-10,14,23H,7-8,11-13H2,1-2H3,(H,28,31)/t23-/m0/s1.

What are the key properties of 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide?

5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[[7-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 42379874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).