[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone

C16H23N3O4S — CID 97407051

IUPAC[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
SMILESCOCCN1C[C@H]2CCN(C(=O)c3ccccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-23-11-10-19-12-13-5-8-18(9-6-15(13)24(19,21)22)16(20)14-4-2-3-7-17-14/h2-4,7,13,15H,5-6,8-12H2,1H3/t13-,15-/m1/s1
InChIKeyKIVBVMCHUOBWFG-UKRRQHHQSA-N
MW353.44 g/mol
LogP0.59
Rot. Bonds4

About [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone

[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone (PubChem CID 97407051) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
PubChem CID97407051
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
SMILESCOCCN1C[C@H]2CCN(C(=O)c3ccccn3)CC[C@H]2S1(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-23-11-10-19-12-13-5-8-18(9-6-15(13)24(19,21)22)16(20)14-4-2-3-7-17-14/h2-4,7,13,15H,5-6,8-12H2,1H3/t13-,15-/m1/s1
InChIKeyKIVBVMCHUOBWFG-UKRRQHHQSA-N
XLogP0.59
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3aS,8aS)-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 124825122
[(3aS,8aR)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone
CID 125212157
1-[(3aS,8aS)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]ethanone
CID 124789235
methyl (3S,4S)-3-methyl-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 99834690
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 55652947
[4-(aminomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 21221047
[(3aS,8aS)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-phenylmethanone
CID 124819285
(1,1-dioxo-1,4-thiazinan-4-yl)-pyridin-2-ylmethanone
CID 110743458
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951
(4-amino-3-ethylpiperidin-1-yl)-pyridin-2-ylmethanone
CID 81457541
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone (CID 97407051) is [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone is COCCN1C[C@H]2CCN(C(=O)c3ccccn3)CC[C@H]2S1(=O)=O.
What is the InChIKey of [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
The InChIKey is KIVBVMCHUOBWFG-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-23-11-10-19-12-13-5-8-18(9-6-15(13)24(19,21)22)16(20)14-4-2-3-7-17-14/h2-4,7,13,15H,5-6,8-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone?
[(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone has a molecular weight of 353.44 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-2-(2-methoxyethyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 97407051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).