ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C17H25N3O3S — CID 97378745

IUPACethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C17H25N3O3S/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21/h6,8,14H,3-5,7,9-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyVHFRHNADJRWQNT-YOEHRIQHSA-N
MW351.47 g/mol
LogP1.77
Rot. Bonds4

About ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378745) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378745
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C17H25N3O3S/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21/h6,8,14H,3-5,7,9-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyVHFRHNADJRWQNT-YOEHRIQHSA-N
XLogP1.77
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378745) is ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(Cc3nccs3)C[C@H]1CN(C(C)=O)C2.
What is the InChIKey of ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is VHFRHNADJRWQNT-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-23-16(22)17-5-4-7-19(11-15-18-6-8-24-15)9-14(17)10-20(12-17)13(2)21/h6,8,14H,3-5,7,9-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).