(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O6S — CID 155869154

IUPAC(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-19-7-5-17-6-8-20-14-11-18(4-2-13(14)10-17)12-15-16-3-9-21-15;2*3-2(4,5)1(6)7/h3,9,13-14H,2,4-8,10-12H2,1H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeySFAUYCGQWUYTIL-KFWOVWKUSA-N
MW539.50 g/mol
LogP2.58
Rot. Bonds5

About (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869154) has the molecular formula C19H27F6N3O6S and a molecular weight of 539.50 g/mol. Its IUPAC name is (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869154
Molecular FormulaC19H27F6N3O6S
Molecular Weight539.50 g/mol
Exact Mass539.15
IUPAC Name(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2S.2C2HF3O2/c1-19-7-5-17-6-8-20-14-11-18(4-2-13(14)10-17)12-15-16-3-9-21-15;2*3-2(4,5)1(6)7/h3,9,13-14H,2,4-8,10-12H2,1H3;2*(H,6,7)/t13-,14-;;/m1../s1
InChIKeySFAUYCGQWUYTIL-KFWOVWKUSA-N
XLogP2.58
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[[2-(Oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745764
10-(Cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745766
N,N-dimethyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745958
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746449
2-(Oxan-4-yl)-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746963
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747131
(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155823830
9-Methylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155823971
1-[4-(1,3-Thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824528
8-Prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825516
9-(2-Methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 155827793
2-Methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155828507

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155869154) is (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SFAUYCGQWUYTIL-KFWOVWKUSA-N. The full InChI is InChI=1S/C15H25N3O2S.2C2HF3O2/c1-19-7-5-17-6-8-20-14-11-18(4-2-13(14)10-17)12-15-16-3-9-21-15;2*3-2(4,5)1(6)7/h3,9,13-14H,2,4-8,10-12H2,1H3;2*(H,6,7)/t13-,14-;;/m1../s1.
What are the key properties of (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
(5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).