2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine

C30H36F2N8OS — CID 156639727

About 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine

2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine (PubChem CID 156639727) has the molecular formula C30H36F2N8OS and a molecular weight of 594.74 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine
• PubChem CID: 156639727
• Molecular Formula: C30H36F2N8OS
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5sc(N6CCN(CCN(C)C)CC6)nc5c4)ncc3F)cc21
• InChI: InChI=1S/C30H36F2N8OS/c1-19(2)40-13-14-41-28-22(31)15-20(16-25(28)40)27-23(32)18-33-29(36-27)34-21-5-6-26-24(17-21)35-30(42-26)39-11-9-38(10-12-39)8-7-37(3)4/h5-6,15-19H,7-14H2,1-4H3,(H,33,34,36)
• InChIKey: QUSUZHDMVVFDLY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 72.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine?

The IUPAC name of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine (CID 156639727) is 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine.

What is the SMILES notation for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine?

The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5sc(N6CCN(CCN(C)C)CC6)nc5c4)ncc3F)cc21.

What is the InChIKey of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine?

The InChIKey is QUSUZHDMVVFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8OS/c1-19(2)40-13-14-41-28-22(31)15-20(16-25(28)40)27-23(32)18-33-29(36-27)34-21-5-6-26-24(17-21)35-30(42-26)39-11-9-38(10-12-39)8-7-37(3)4/h5-6,15-19H,7-14H2,1-4H3,(H,33,34,36).

What are the key properties of 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine?

2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine has a molecular weight of 594.74 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 156639727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).