1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid

C21H28F3N3O5S — CID 171693011

IUPAC1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CC[C@@H]2[C@H](CC1)N(Cc1cccnc1)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3S.C2HF3O2/c23-19(12-15-3-4-15)21-8-5-17-18(6-9-21)26(24,25)11-10-22(17)14-16-2-1-7-20-13-16;3-2(4,5)1(6)7/h1-2,7,13,15,17-18H,3-6,8-12,14H2;(H,6,7)/t17-,18+;/m0./s1
InChIKeyCQDJRBWEOJGMDD-CJRXIRLBSA-N
MW491.53 g/mol
LogP2.11
Rot. Bonds4

About 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid

1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (PubChem CID 171693011) has the molecular formula C21H28F3N3O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
PubChem CID171693011
Molecular FormulaC21H28F3N3O5S
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)N1CC[C@@H]2[C@H](CC1)N(Cc1cccnc1)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3S.C2HF3O2/c23-19(12-15-3-4-15)21-8-5-17-18(6-9-21)26(24,25)11-10-22(17)14-16-2-1-7-20-13-16;3-2(4,5)1(6)7/h1-2,7,13,15,17-18H,3-6,8-12,14H2;(H,6,7)/t17-,18+;/m0./s1
InChIKeyCQDJRBWEOJGMDD-CJRXIRLBSA-N
XLogP2.11
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-3,3-dimethylbutan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853627
(4aS,9aR)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155831182
1-[(4aS,9aR)-4-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 155839680
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 171685971
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851010
2-cyclopropyl-1-[(1S,11S)-9,9-dioxo-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]ethanone
CID 97441405
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155823764
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
1-[3-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155855914
4-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155833072

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid (CID 171693011) is 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is O=C(CC1CC1)N1CC[C@@H]2[C@H](CC1)N(Cc1cccnc1)CCS2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CQDJRBWEOJGMDD-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H27N3O3S.C2HF3O2/c23-19(12-15-3-4-15)21-8-5-17-18(6-9-21)26(24,25)11-10-22(17)14-16-2-1-7-20-13-16;3-2(4,5)1(6)7/h1-2,7,13,15,17-18H,3-6,8-12,14H2;(H,6,7)/t17-,18+;/m0./s1.
What are the key properties of 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid?
1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 491.53 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9aR)-1,1-dioxo-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepin-7-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).