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

C20H28F3N3O4S — CID 155828196

IUPAC[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-19-16(10-24-13)17(22)21-6-5-18(12-21)11-20(7-14-3-4-14)8-15(18)9-23-2;3-2(4,5)1(6)7/h10,14-15H,3-9,11-12H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyKSKXHTQESPNZCU-QVNYQEOOSA-N
MW463.52 g/mol
LogP2.91
Rot. Bonds5

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

[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828196) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155828196
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-13-19-16(10-24-13)17(22)21-6-5-18(12-21)11-20(7-14-3-4-14)8-15(18)9-23-2;3-2(4,5)1(6)7/h10,14-15H,3-9,11-12H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1
InChIKeyKSKXHTQESPNZCU-QVNYQEOOSA-N
XLogP2.91
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828196) is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KSKXHTQESPNZCU-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-13-19-16(10-24-13)17(22)21-6-5-18(12-21)11-20(7-14-3-4-14)8-15(18)9-23-2;3-2(4,5)1(6)7/h10,14-15H,3-9,11-12H2,1-2H3;(H,6,7)/t15-,18+;/m0./s1.
What are the key properties of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).