N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide

C30H33N5O4S2 — CID 11512687

About N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide

N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide (PubChem CID 11512687) has the molecular formula C30H33N5O4S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide
• PubChem CID: 11512687
• Molecular Formula: C30H33N5O4S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide
• SMILES: Cc1nc2cc(OCC(CN3CCN(C(=O)Nc4ccc5c(c4)Cc4ccccc4-5)CC3)NS(C)(=O)=O)ccc2s1
• InChI: InChI=1S/C30H33N5O4S2/c1-20-31-28-17-25(8-10-29(28)40-20)39-19-24(33-41(2,37)38)18-34-11-13-35(14-12-34)30(36)32-23-7-9-27-22(16-23)15-21-5-3-4-6-26(21)27/h3-10,16-17,24,33H,11-15,18-19H2,1-2H3,(H,32,36)
• InChIKey: KILSHWDEQAIYCB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide?

The IUPAC name of N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide (CID 11512687) is N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide?

The canonical SMILES for N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide is Cc1nc2cc(OCC(CN3CCN(C(=O)Nc4ccc5c(c4)Cc4ccccc4-5)CC3)NS(C)(=O)=O)ccc2s1.

What is the InChIKey of N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide?

The InChIKey is KILSHWDEQAIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S2/c1-20-31-28-17-25(8-10-29(28)40-20)39-19-24(33-41(2,37)38)18-34-11-13-35(14-12-34)30(36)32-23-7-9-27-22(16-23)15-21-5-3-4-6-26(21)27/h3-10,16-17,24,33H,11-15,18-19H2,1-2H3,(H,32,36).

What are the key properties of N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide?

N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide has a molecular weight of 591.76 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9H-fluoren-2-yl)-4-[2-(methanesulfonamido)-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxamide is sourced from PubChem (CID 11512687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).