N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O6S2 — CID 155859830

About N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859830) has the molecular formula C20H30F6N4O6S2 and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155859830
• Molecular Formula: C20H30F6N4O6S2
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.15
• IUPAC Name: N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC2(CCCN(Cc3nccs3)C2CNS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H28N4O2S2.2C2HF3O2/c1-19-9-5-16(6-10-19)4-3-8-20(13-15-17-7-11-23-15)14(16)12-18-24(2,21)22;2*3-2(4,5)1(6)7/h7,11,14,18H,3-6,8-10,12-13H2,1-2H3;2*(H,6,7)
• InChIKey: BENKPDATYMSFTI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155859830) is N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CCCN(Cc3nccs3)C2CNS(C)(=O)=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BENKPDATYMSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S2.2C2HF3O2/c1-19-9-5-16(6-10-19)4-3-8-20(13-15-17-7-11-23-15)14(16)12-18-24(2,21)22;2*3-2(4,5)1(6)7/h7,11,14,18H,3-6,8-10,12-13H2,1-2H3;2*(H,6,7).

What are the key properties of N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-methyl-2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).