(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C19H29F3N4O4S — CID 127023348

IUPAC(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1=NC(=CS1)CN2CCO[C@@H]3CN(CC[C@@H]3C2)C(=O)NC(C)C.C(=O)(C(F)(F)F)O
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-12(2)18-17(22)21-5-4-14-8-20(6-7-23-16(14)10-21)9-15-11-24-13(3)19-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10H2,1-3H3,(H,18,22);(H,6,7)/t14-,16-;/m1./s1
InChIKeyGWPZRSZYOZJJMF-VNYZMKMESA-N
MW466.50 g/mol
LogP—
Rot. Bonds3

About (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023348) has the molecular formula C19H29F3N4O4S and a molecular weight of 466.50 g/mol. Its IUPAC name is (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023348
Molecular FormulaC19H29F3N4O4S
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1=NC(=CS1)CN2CCO[C@@H]3CN(CC[C@@H]3C2)C(=O)NC(C)C.C(=O)(C(F)(F)F)O
InChIInChI=1S/C17H28N4O2S.C2HF3O2/c1-12(2)18-17(22)21-5-4-14-8-20(6-7-23-16(14)10-21)9-15-11-24-13(3)19-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10H2,1-3H3,(H,18,22);(H,6,7)/t14-,16-;/m1./s1
InChIKeyGWPZRSZYOZJJMF-VNYZMKMESA-N
XLogP—
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity520

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511448
(2-Methylthiazol-4-yl)(7-oxa-3,10-diazaspiro[5.6]dodecan-10-yl)methanone trifluoroacetate
CID 67292347
[10-(2-Methyl-1,3-thiazole-4-carbonyl)-7-oxa-3,10-diazaspiro[5.6]dodecan-5-yl] 2,2,2-trifluoroacetate
CID 140543749
2-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155827662
(5aR,9aR)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155829623
(5aR,9aR)-8-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155830294
1,1-dimethyl-3-[(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155830368
(4S,4aS,7aS)-4-methoxy-N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155830771
N-[2-(dimethylamino)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833359
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155836745
(5aR,9aR)-8-cyclobutyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155838272
(4R,4aS,7aS)-4-methoxy-N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155842622

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 127023348) is (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is CC1=NC(=CS1)CN2CCO[C@@H]3CN(CC[C@@H]3C2)C(=O)NC(C)C.C(=O)(C(F)(F)F)O.
What is the InChIKey of (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GWPZRSZYOZJJMF-VNYZMKMESA-N. The full InChI is InChI=1S/C17H28N4O2S.C2HF3O2/c1-12(2)18-17(22)21-5-4-14-8-20(6-7-23-16(14)10-21)9-15-11-24-13(3)19-15;3-2(4,5)1(6)7/h11-12,14,16H,4-10H2,1-3H3,(H,18,22);(H,6,7)/t14-,16-;/m1./s1.
What are the key properties of (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.50 g/mol, XLogP of not available, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).