(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

C17H28F3N3O5S — CID 155826206

IUPAC(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
SMILESCN1CCS(=O)(=O)[C@@H]2CCN(C(=O)NC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N3O3S.C2HF3O2/c1-17-10-11-22(20,21)14-7-9-18(8-6-13(14)17)15(19)16-12-4-2-3-5-12;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3,(H,16,19);(H,6,7)/t13-,14+;/m0./s1
InChIKeyZCOJEONRFWGLBF-LMRHVHIWSA-N
MW443.49 g/mol
LogP1.47
Rot. Bonds1

About (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

(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 (PubChem CID 155826206) has the molecular formula C17H28F3N3O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155826206
Molecular FormulaC17H28F3N3O5S
Molecular Weight443.49 g/mol
Exact Mass443.17
IUPAC Name(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
SMILESCN1CCS(=O)(=O)[C@@H]2CCN(C(=O)NC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N3O3S.C2HF3O2/c1-17-10-11-22(20,21)14-7-9-18(8-6-13(14)17)15(19)16-12-4-2-3-5-12;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3,(H,16,19);(H,6,7)/t13-,14+;/m0./s1
InChIKeyZCOJEONRFWGLBF-LMRHVHIWSA-N
XLogP1.47
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
4-acetamido-N-cyclopentylpiperidine-1-carboxamide
CID 49468459
N-cycloheptylpiperidine-1-carboxamide
CID 54054704
N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 18723341
N-cyclopentyl-3-azaspiro[5.5]undecane-3-carboxamide
CID 115605548
(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
N-cyclohexyl-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
CID 110747168
N-cyclohexyl-4-[(1,1-dioxothiolan-3-yl)amino]piperidine-1-carboxamide
CID 86786884
N-cyclopropyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 115608976
(3R)-N-cyclohexyl-3-methylpyrrolidine-1-carboxamide
CID 66581198
N-cyclohexyl-4-propan-2-ylazepane-1-carboxamide
CID 115629287
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCS(=O)(=O)[C@@H]2CCN(C(=O)NC3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZCOJEONRFWGLBF-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H27N3O3S.C2HF3O2/c1-17-10-11-22(20,21)14-7-9-18(8-6-13(14)17)15(19)16-12-4-2-3-5-12;3-2(4,5)1(6)7/h12-14H,2-11H2,1H3,(H,16,19);(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 443.49 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155826206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).