2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5S — CID 155834241

About 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834241) has the molecular formula C21H29F6N3O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834241
• Molecular Formula: C21H29F6N3O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3OS.2C2HF3O2/c1-21-11-15-9-20(8-14-2-3-14)13-17(15)4-6-19(12-17)10-16-18-5-7-22-16;2*3-2(4,5)1(6)7/h5,7,14-15H,2-4,6,8-13H2,1H3;2*(H,6,7)/t15-,17-;;/m0../s1
• InChIKey: KUTSRSLUPOVGNA-SVNBKUCYSA-N
• XLogP: 3.59
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155834241) is 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KUTSRSLUPOVGNA-SVNBKUCYSA-N. The full InChI is InChI=1S/C17H27N3OS.2C2HF3O2/c1-21-11-15-9-20(8-14-2-3-14)13-17(15)4-6-19(12-17)10-16-18-5-7-22-16;2*3-2(4,5)1(6)7/h5,7,14-15H,2-4,6,8-13H2,1H3;2*(H,6,7)/t15-,17-;;/m0../s1.

What are the key properties of 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).