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

C22H30F3N3O5S — CID 155839680

IUPAC1-[(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
SMILESCc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)CC4CC4)CC[C@@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3S.C2HF3O2/c1-15-3-2-4-17(21-15)14-23-11-12-27(25,26)19-8-10-22(9-7-18(19)23)20(24)13-16-5-6-16;3-2(4,5)1(6)7/h2-4,16,18-19H,5-14H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyDXHACXOOHYNIQD-GRTNUQQKSA-N
MW505.56 g/mol
LogP2.41
Rot. Bonds4

About 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

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 (PubChem CID 155839680) has the molecular formula C22H30F3N3O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155839680
Molecular FormulaC22H30F3N3O5S
Molecular Weight505.56 g/mol
Exact Mass505.19
IUPAC Name1-[(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
SMILESCc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)CC4CC4)CC[C@@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3S.C2HF3O2/c1-15-3-2-4-17(21-15)14-23-11-12-27(25,26)19-8-10-22(9-7-18(19)23)20(24)13-16-5-6-16;3-2(4,5)1(6)7/h2-4,16,18-19H,5-14H2,1H3;(H,6,7)/t18-,19+;/m0./s1
InChIKeyDXHACXOOHYNIQD-GRTNUQQKSA-N
XLogP2.41
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CN2CCS(=O)(=O)[C@@H]3CCN(C(=O)CC4CC4)CC[C@@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DXHACXOOHYNIQD-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H29N3O3S.C2HF3O2/c1-15-3-2-4-17(21-15)14-23-11-12-27(25,26)19-8-10-22(9-7-18(19)23)20(24)13-16-5-6-16;3-2(4,5)1(6)7/h2-4,16,18-19H,5-14H2,1H3;(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 505.56 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155839680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).