[(3aS,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]-cyclobutylmethanone

C20H28N2O4S — CID 125230370

IUPAC[(3aS,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]-cyclobutylmethanone
SMILESCOc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCC4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C20H28N2O4S/c1-26-18-7-2-4-15(12-18)13-22-14-17-8-10-21(20(23)16-5-3-6-16)11-9-19(17)27(22,24)25/h2,4,7,12,16-17,19H,3,5-6,8-11,13-14H2,1H3/t17-,19+/m0/s1
InChIKeyHXQKXVNXPDAJBX-PKOBYXMFSA-N
MW392.52 g/mol
LogP2.25
Rot. Bonds4

About [(3aS,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]-cyclobutylmethanone

[(3aS,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]-cyclobutylmethanone (PubChem CID 125230370) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(3aS,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]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aS,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]-cyclobutylmethanone
PubChem CID125230370
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[(3aS,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]-cyclobutylmethanone
SMILESCOc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCC4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C20H28N2O4S/c1-26-18-7-2-4-15(12-18)13-22-14-17-8-10-21(20(23)16-5-3-6-16)11-9-19(17)27(22,24)25/h2,4,7,12,16-17,19H,3,5-6,8-11,13-14H2,1H3/t17-,19+/m0/s1
InChIKeyHXQKXVNXPDAJBX-PKOBYXMFSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,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]-cyclobutylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,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]-cyclobutylmethanone?
The IUPAC name of [(3aS,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]-cyclobutylmethanone (CID 125230370) is [(3aS,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]-cyclobutylmethanone.
What is the SMILES notation for [(3aS,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]-cyclobutylmethanone?
The canonical SMILES for [(3aS,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]-cyclobutylmethanone is COc1cccc(CN2C[C@@H]3CCN(C(=O)C4CCC4)CC[C@H]3S2(=O)=O)c1.
What is the InChIKey of [(3aS,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]-cyclobutylmethanone?
The InChIKey is HXQKXVNXPDAJBX-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-26-18-7-2-4-15(12-18)13-22-14-17-8-10-21(20(23)16-5-3-6-16)11-9-19(17)27(22,24)25/h2,4,7,12,16-17,19H,3,5-6,8-11,13-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of [(3aS,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]-cyclobutylmethanone?
[(3aS,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]-cyclobutylmethanone has a molecular weight of 392.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,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]-cyclobutylmethanone is sourced from PubChem (CID 125230370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).