4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O5S — CID 118745720

About 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745720) has the molecular formula C23H33F6N3O5S and a molecular weight of 577.59 g/mol. Its IUPAC name is 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745720
• Molecular Formula: C23H33F6N3O5S
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCC1CC2(CCN(CC3CC3)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N3OS.2C2HF3O2/c1-15-20-17(13-24-15)11-22-14-19(9-18(22)12-23-2)5-7-21(8-6-19)10-16-3-4-16;2*3-2(4,5)1(6)7/h13,16,18H,3-12,14H2,1-2H3;2*(H,6,7)
• InChIKey: AECIRVCLMWZJPD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745720) is 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(CC3CC3)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AECIRVCLMWZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.2C2HF3O2/c1-15-20-17(13-24-15)11-22-14-19(9-18(22)12-23-2)5-7-21(8-6-19)10-16-3-4-16;2*3-2(4,5)1(6)7/h13,16,18H,3-12,14H2,1-2H3;2*(H,6,7).

What are the key properties of 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-(cyclopropylmethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).