(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H24FN3O4S — CID 30773522

About (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 30773522) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 30773522
• Molecular Formula: C23H24FN3O4S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.15
• IUPAC Name: (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C([C@@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H24FN3O4S/c24-16-6-7-17-21(14-16)32-23(25-17)27(9-3-8-26-10-12-29-13-11-26)22(28)20-15-30-18-4-1-2-5-19(18)31-20/h1-2,4-7,14,20H,3,8-13,15H2/t20-/m0/s1
• InChIKey: YEZGMKPFBOTNRV-FQEVSTJZSA-N
• XLogP: 3.33
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 30773522) is (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1.

What is the InChIKey of (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is YEZGMKPFBOTNRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c24-16-6-7-17-21(14-16)32-23(25-17)27(9-3-8-26-10-12-29-13-11-26)22(28)20-15-30-18-4-1-2-5-19(18)31-20/h1-2,4-7,14,20H,3,8-13,15H2/t20-/m0/s1.

What are the key properties of (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 30773522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).