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

C22H31F6N3O5S — CID 155834053

IUPAC5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@H]1CN(CC2CC2)C[C@@]12CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-14-17(23-13-19-14)9-20-6-5-18(11-20)12-21(7-15-3-4-15)8-16(18)10-22-2;2*3-2(4,5)1(6)7/h13,15-16H,3-12H2,1-2H3;2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyNFJPIDKANOOJAV-UFUZANHXSA-N
MW563.56 g/mol
LogP3.90
Rot. Bonds6

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

5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834053) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834053
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOC[C@H]1CN(CC2CC2)C[C@@]12CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-14-17(23-13-19-14)9-20-6-5-18(11-20)12-21(7-15-3-4-15)8-16(18)10-22-2;2*3-2(4,5)1(6)7/h13,15-16H,3-12H2,1-2H3;2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyNFJPIDKANOOJAV-UFUZANHXSA-N
XLogP3.90
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155834053) is 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is COC[C@H]1CN(CC2CC2)C[C@@]12CCN(Cc1scnc1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NFJPIDKANOOJAV-UFUZANHXSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-14-17(23-13-19-14)9-20-6-5-18(11-20)12-21(7-15-3-4-15)8-16(18)10-22-2;2*3-2(4,5)1(6)7/h13,15-16H,3-12H2,1-2H3;2*(H,6,7)/t16-,18+;;/m1../s1.
What are the key properties of 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).