N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

C29H35F3N6O4S2 — CID 170331653

About N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (PubChem CID 170331653) has the molecular formula C29H35F3N6O4S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
• PubChem CID: 170331653
• Molecular Formula: C29H35F3N6O4S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.21
• IUPAC Name: N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
• SMILES: C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cc3sc(N)nc3c(N3CCC(F)(F)CC3)c2F)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C29H35F3N6O4S2/c1-17(16-39)44(41,42)36-18-2-3-19(21(14-18)37-10-6-28(4-5-28)7-11-37)26(40)34-20-15-22-24(35-27(33)43-22)25(23(20)30)38-12-8-29(31,32)9-13-38/h2-3,14-15,17,36,39H,4-13,16H2,1H3,(H2,33,35)(H,34,40)/t17-/m1/s1
• InChIKey: GANWZGSCMJQZAP-QGZVFWFLSA-N
• XLogP: 5.01
• TPSA: 140.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?

The IUPAC name of N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (CID 170331653) is N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.

What is the SMILES notation for N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?

The canonical SMILES for N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cc3sc(N)nc3c(N3CCC(F)(F)CC3)c2F)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?

The InChIKey is GANWZGSCMJQZAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H35F3N6O4S2/c1-17(16-39)44(41,42)36-18-2-3-19(21(14-18)37-10-6-28(4-5-28)7-11-37)26(40)34-20-15-22-24(35-27(33)43-22)25(23(20)30)38-12-8-29(31,32)9-13-38/h2-3,14-15,17,36,39H,4-13,16H2,1H3,(H2,33,35)(H,34,40)/t17-/m1/s1.

What are the key properties of N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?

N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide has a molecular weight of 652.77 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-4-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-benzothiazol-6-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2R)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is sourced from PubChem (CID 170331653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).