(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C22H29N3O2S — CID 52945272

IUPAC(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4)CC3)C2)cs1
InChIInChI=1S/C22H29N3O2S/c1-17(2)20-23-19(15-28-20)21(26)25-12-13-27-22(16-25)8-10-24(11-9-22)14-18-6-4-3-5-7-18/h3-7,15,17H,8-14,16H2,1-2H3
InChIKeyMGWLEIOWCHHXGB-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.77
Rot. Bonds4

About (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 52945272) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID52945272
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4)CC3)C2)cs1
InChIInChI=1S/C22H29N3O2S/c1-17(2)20-23-19(15-28-20)21(26)25-12-13-27-22(16-25)8-10-24(11-9-22)14-18-6-4-3-5-7-18/h3-7,15,17H,8-14,16H2,1-2H3
InChIKeyMGWLEIOWCHHXGB-UHFFFAOYSA-N
XLogP3.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 52945272) is (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4)CC3)C2)cs1.
What is the InChIKey of (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is MGWLEIOWCHHXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17(2)20-23-19(15-28-20)21(26)25-12-13-27-22(16-25)8-10-24(11-9-22)14-18-6-4-3-5-7-18/h3-7,15,17H,8-14,16H2,1-2H3.
What are the key properties of (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 399.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 52945272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).