[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone

C17H25N3O2S — CID 97377477

IUPAC[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H25N3O2S/c21-17(14-3-10-23-13-14)20-11-15-16(12-20)22-9-8-19(15)7-6-18-4-1-2-5-18/h3,10,13,15-16H,1-2,4-9,11-12H2/t15-,16+/m1/s1
InChIKeyQHFJBWHJEGFNFQ-CVEARBPZSA-N
MW335.47 g/mol
LogP1.37
Rot. Bonds4

About [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone

[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (PubChem CID 97377477) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
PubChem CID97377477
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1
InChIInChI=1S/C17H25N3O2S/c21-17(14-3-10-23-13-14)20-11-15-16(12-20)22-9-8-19(15)7-6-18-4-1-2-5-18/h3,10,13,15-16H,1-2,4-9,11-12H2/t15-,16+/m1/s1
InChIKeyQHFJBWHJEGFNFQ-CVEARBPZSA-N
XLogP1.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone 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 [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone (CID 97377477) is [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
The InChIKey is QHFJBWHJEGFNFQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-17(14-3-10-23-13-14)20-11-15-16(12-20)22-9-8-19(15)7-6-18-4-1-2-5-18/h3,10,13,15-16H,1-2,4-9,11-12H2/t15-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone?
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone has a molecular weight of 335.47 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97377477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).