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

C16H22F3N3O4S — CID 155854154

IUPAC1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11(18)17-5-6-19-13-9-16(4-2-12(13)8-17)10-14-15-3-7-20-14;3-2(4,5)1(6)7/h3,7,12-13H,2,4-6,8-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyCTPVXJBBVSKMIJ-OJERSXHUSA-N
MW409.43 g/mol
LogP1.85
Rot. Bonds2

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

1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854154) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155854154
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-11(18)17-5-6-19-13-9-16(4-2-12(13)8-17)10-14-15-3-7-20-14;3-2(4,5)1(6)7/h3,7,12-13H,2,4-6,8-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyCTPVXJBBVSKMIJ-OJERSXHUSA-N
XLogP1.85
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10858373, Example 19
CID 135251273
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
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
4-Methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155825744
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
9-(Cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829871
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831559
1-[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831848
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778
11-Ethyl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155835594

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155854154) is 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCO[C@@H]2CN(Cc3nccs3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CTPVXJBBVSKMIJ-OJERSXHUSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-11(18)17-5-6-19-13-9-16(4-2-12(13)8-17)10-14-15-3-7-20-14;3-2(4,5)1(6)7/h3,7,12-13H,2,4-6,8-10H2,1H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-8-(1,3-thiazol-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).