[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone

C20H28N2O5S — CID 133136866

IUPAC[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone
SMILESCOc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCCO4)CC[C@@H]3S2(=O)=O)c1
InChIInChI=1S/C20H28N2O5S/c1-26-17-5-2-4-15(12-17)13-22-14-16-7-9-21(10-8-19(16)28(22,24)25)20(23)18-6-3-11-27-18/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t16-,18?,19-/m0/s1
InChIKeyOMFRDXJNTBJDHW-NMBLWERJSA-N
MW408.52 g/mol
LogP1.63
Rot. Bonds4

About [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone

[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone (PubChem CID 133136866) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone
PubChem CID133136866
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone
SMILESCOc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCCO4)CC[C@@H]3S2(=O)=O)c1
InChIInChI=1S/C20H28N2O5S/c1-26-17-5-2-4-15(12-17)13-22-14-16-7-9-21(10-8-19(16)28(22,24)25)20(23)18-6-3-11-27-18/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t16-,18?,19-/m0/s1
InChIKeyOMFRDXJNTBJDHW-NMBLWERJSA-N
XLogP1.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-cyclopropylmethanone
CID 155876410
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97440903
(3aS,8aS)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125239423
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155875938
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
[(3aR,8aR)-1,1-dioxo-2-(2-phenylethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97441001
[4-[[6-[(3-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110250954
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
N-(3-methoxyphenyl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
CID 45246394
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42433571

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone (CID 133136866) is [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone is COc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCCO4)CC[C@@H]3S2(=O)=O)c1.
What is the InChIKey of [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone?
The InChIKey is OMFRDXJNTBJDHW-NMBLWERJSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-26-17-5-2-4-15(12-17)13-22-14-16-7-9-21(10-8-19(16)28(22,24)25)20(23)18-6-3-11-27-18/h2,4-5,12,16,18-19H,3,6-11,13-14H2,1H3/t16-,18?,19-/m0/s1.
What are the key properties of [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone?
[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone has a molecular weight of 408.52 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 133136866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).