(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C20H28N2O3S2 — CID 28922406

IUPAC(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCCN2C(=O)O[C@@H]3CN(C4CSCCSC4)C[C@@H]32)cc1
InChIInChI=1S/C20H28N2O3S2/c1-24-17-6-4-15(5-7-17)3-2-8-22-18-11-21(12-19(18)25-20(22)23)16-13-26-9-10-27-14-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t18-,19+/m0/s1
InChIKeyGFDUJCOGNZLZNY-RBUKOAKNSA-N
MW408.59 g/mol
LogP2.98
Rot. Bonds6

About (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 28922406) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID28922406
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccc(CCCN2C(=O)O[C@@H]3CN(C4CSCCSC4)C[C@@H]32)cc1
InChIInChI=1S/C20H28N2O3S2/c1-24-17-6-4-15(5-7-17)3-2-8-22-18-11-21(12-19(18)25-20(22)23)16-13-26-9-10-27-14-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t18-,19+/m0/s1
InChIKeyGFDUJCOGNZLZNY-RBUKOAKNSA-N
XLogP2.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-N,N-dimethyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
CID 133128861
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
(3aR,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133133269
(3aS,6aR)-5-(cyclobutanecarbonyl)-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56754151
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42244433
(3aR,6aS)-5-[(1-ethylimidazol-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133124540
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25287164
(3aR,6aS)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133109859
(3S)-4-[3-(4-methoxyphenyl)propyl]-1,3-dimethylpiperazine-2,5-dione
CID 142166984
(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 139598523
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42566146
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 28922406) is (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccc(CCCN2C(=O)O[C@@H]3CN(C4CSCCSC4)C[C@@H]32)cc1.
What is the InChIKey of (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is GFDUJCOGNZLZNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-24-17-6-4-15(5-7-17)3-2-8-22-18-11-21(12-19(18)25-20(22)23)16-13-26-9-10-27-14-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 408.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(1,4-dithiepan-6-yl)-3-[3-(4-methoxyphenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 28922406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).