7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

C33H34FN7O4S2 — CID 167318250

About 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (PubChem CID 167318250) has the molecular formula C33H34FN7O4S2 and a molecular weight of 675.81 g/mol. Its IUPAC name is 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• PubChem CID: 167318250
• Molecular Formula: C33H34FN7O4S2
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.21
• IUPAC Name: 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• SMILES: C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5sc(N)nc45)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/C33H34FN7O4S2/c1-7-24(42)40-14-13-39(16-19(40)5)29-21-15-22(34)26(20-9-8-10-23-27(20)38-33(35)46-23)37-31(21)41(32(43)30(29)47(6,44)45)28-18(4)11-12-36-25(28)17(2)3/h7-12,15,17,19H,1,13-14,16H2,2-6H3,(H2,35,38)/t19-/m1/s1
• InChIKey: HJRDVQHPPHFKAN-LJQANCHMSA-N
• XLogP: 4.84
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The IUPAC name of 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (CID 167318250) is 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

What is the SMILES notation for 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The canonical SMILES for 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc5sc(N)nc45)c(F)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The InChIKey is HJRDVQHPPHFKAN-LJQANCHMSA-N. The full InChI is InChI=1S/C33H34FN7O4S2/c1-7-24(42)40-14-13-39(16-19(40)5)29-21-15-22(34)26(20-9-8-10-23-27(20)38-33(35)46-23)37-31(21)41(32(43)30(29)47(6,44)45)28-18(4)11-12-36-25(28)17(2)3/h7-12,15,17,19H,1,13-14,16H2,2-6H3,(H2,35,38)/t19-/m1/s1.

What are the key properties of 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one has a molecular weight of 675.81 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-1,3-benzothiazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).