1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5S — CID 155850766

About 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850766) has the molecular formula C21H29F6N3O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850766
• Molecular Formula: C21H29F6N3O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC3(CC2)COCCN3CC2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3OS.2C2HF3O2/c1-14-18-16(12-22-14)11-19-6-4-17(5-7-19)13-21-9-8-20(17)10-15-2-3-15;2*3-2(4,5)1(6)7/h12,15H,2-11,13H2,1H3;2*(H,6,7)
• InChIKey: APTKIKINXCXLHY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155850766) is 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CC2)COCCN3CC2CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is APTKIKINXCXLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2C2HF3O2/c1-14-18-16(12-22-14)11-19-6-4-17(5-7-19)13-21-9-8-20(17)10-15-2-3-15;2*3-2(4,5)1(6)7/h12,15H,2-11,13H2,1H3;2*(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).