N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H23F6N5O7S — CID 155856119

About N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856119) has the molecular formula C20H23F6N5O7S and a molecular weight of 591.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856119
• Molecular Formula: C20H23F6N5O7S
• Molecular Weight: 591.49 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc(N2CC3(C2)CN(C)C(C(=O)NCc2ccco2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N5O3S.2C2HF3O2/c1-11-18-19-15(25-11)21-9-16(10-21)8-20(2)13(7-24-16)14(22)17-6-12-4-3-5-23-12;2*3-2(4,5)1(6)7/h3-5,13H,6-10H2,1-2H3,(H,17,22);2*(H,6,7)
• InChIKey: HDJTVXFOTNBLPD-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155856119) is N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC3(C2)CN(C)C(C(=O)NCc2ccco2)CO3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HDJTVXFOTNBLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S.2C2HF3O2/c1-11-18-19-15(25-11)21-9-16(10-21)8-20(2)13(7-24-16)14(22)17-6-12-4-3-5-23-12;2*3-2(4,5)1(6)7/h3-5,13H,6-10H2,1-2H3,(H,17,22);2*(H,6,7).

What are the key properties of N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-8-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).