(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

C22H28N2O3S — CID 124796345

IUPAC(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOc1ccc(CN2C[C@@H]3CCN(Cc4ccccc4)CC[C@@H]3S2(=O)=O)cc1
InChIInChI=1S/C22H28N2O3S/c1-27-21-9-7-19(8-10-21)16-24-17-20-11-13-23(14-12-22(20)28(24,25)26)15-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3/t20-,22-/m0/s1
InChIKeyLRHMEKLMVWPCAT-UNMCSNQZSA-N
MW400.54 g/mol
LogP3.12
Rot. Bonds5

About (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide

(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (PubChem CID 124796345) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.

Molecular Properties

Compound Name(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
PubChem CID124796345
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
SMILESCOc1ccc(CN2C[C@@H]3CCN(Cc4ccccc4)CC[C@@H]3S2(=O)=O)cc1
InChIInChI=1S/C22H28N2O3S/c1-27-21-9-7-19(8-10-21)16-24-17-20-11-13-23(14-12-22(20)28(24,25)26)15-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3/t20-,22-/m0/s1
InChIKeyLRHMEKLMVWPCAT-UNMCSNQZSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide with MolForge

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Related Compounds

(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
(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125237883
2-(1-benzylpiperidin-4-yl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 129053759
[(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
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[(1-benzylpiperidin-4-yl)methyl]-1-(4-methoxyphenyl)methanesulfonamide
CID 16887837
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689583
(4aS,9aR)-2-[(4-methoxyphenyl)methyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742684
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299300

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The IUPAC name of (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide (CID 124796345) is (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide.
What is the SMILES notation for (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The canonical SMILES for (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is COc1ccc(CN2C[C@@H]3CCN(Cc4ccccc4)CC[C@@H]3S2(=O)=O)cc1.
What is the InChIKey of (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
The InChIKey is LRHMEKLMVWPCAT-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-27-21-9-7-19(8-10-21)16-24-17-20-11-13-23(14-12-22(20)28(24,25)26)15-18-5-3-2-4-6-18/h2-10,20,22H,11-17H2,1H3/t20-,22-/m0/s1.
What are the key properties of (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide?
(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide has a molecular weight of 400.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide is sourced from PubChem (CID 124796345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).