benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

C21H26N2O3S — CID 134806872

IUPACbenzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCC12CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H26N2O3S/c24-20(26-16-18-5-2-1-3-6-18)23-12-13-25-17-21(23)8-10-22(11-9-21)15-19-7-4-14-27-19/h1-7,14H,8-13,15-17H2
InChIKeyKZVLEHKDHGEECL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.75
Rot. Bonds4

About benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate

benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (PubChem CID 134806872) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
PubChem CID134806872
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namebenzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOCC12CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H26N2O3S/c24-20(26-16-18-5-2-1-3-6-18)23-12-13-25-17-21(23)8-10-22(11-9-21)15-19-7-4-14-27-19/h1-7,14H,8-13,15-17H2
InChIKeyKZVLEHKDHGEECL-UHFFFAOYSA-N
XLogP3.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-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 benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate (CID 134806872) is benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is O=C(OCc1ccccc1)N1CCOCC12CCN(Cc1cccs1)CC2.
What is the InChIKey of benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is KZVLEHKDHGEECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-20(26-16-18-5-2-1-3-6-18)23-12-13-25-17-21(23)8-10-22(11-9-21)15-19-7-4-14-27-19/h1-7,14H,8-13,15-17H2.
What are the key properties of benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate?
benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-(thiophen-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 134806872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).