(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C16H28F3N3O5S — CID 155840537

IUPAC(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)N1CC[C@@H]2[C@H](CC1)N(C)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O3S.C2HF3O2/c1-11(2)10-15-14(18)17-6-4-12-13(5-7-17)21(19,20)9-8-16(12)3;3-2(4,5)1(6)7/h11-13H,4-10H2,1-3H3,(H,15,18);(H,6,7)/t12-,13+;/m0./s1
InChIKeyBBYODISYRVLMEX-JHEYCYPBSA-N
MW431.48 g/mol
LogP1.18
Rot. Bonds2

About (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840537) has the molecular formula C16H28F3N3O5S and a molecular weight of 431.48 g/mol. Its IUPAC name is (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840537
Molecular FormulaC16H28F3N3O5S
Molecular Weight431.48 g/mol
Exact Mass431.17
IUPAC Name(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)N1CC[C@@H]2[C@H](CC1)N(C)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O3S.C2HF3O2/c1-11(2)10-15-14(18)17-6-4-12-13(5-7-17)21(19,20)9-8-16(12)3;3-2(4,5)1(6)7/h11-13H,4-10H2,1-3H3,(H,15,18);(H,6,7)/t12-,13+;/m0./s1
InChIKeyBBYODISYRVLMEX-JHEYCYPBSA-N
XLogP1.18
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,9aR)-N-cyclopentyl-4-methyl-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155826206
4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide
CID 165487439
(4aR,9aS)-4-(cyclopropylmethyl)-1,1-dioxo-N-propan-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide
CID 125227107
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301
N-ethyl-4-(2-methylpropylamino)piperidine-1-carboxamide
CID 115903388
ethane;3-(2-hydroxypropan-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164556104
N-(2-methylpropyl)-4-propanoylpiperazine-1-carboxamide
CID 23963068
(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
CID 125239924
3-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670284
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
4-methyl-N-(2-methylbutyl)piperidine-1-carboxamide
CID 116655598

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155840537) is (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)N1CC[C@@H]2[C@H](CC1)N(C)CCS2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BBYODISYRVLMEX-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H27N3O3S.C2HF3O2/c1-11(2)10-15-14(18)17-6-4-12-13(5-7-17)21(19,20)9-8-16(12)3;3-2(4,5)1(6)7/h11-13H,4-10H2,1-3H3,(H,15,18);(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.48 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).