(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one

C20H27N3O3S — CID 138048753

IUPAC(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)[C@@H](O)C(=O)N1CCOC2(CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C20H27N3O3S/c1-14(2)17(24)18(25)23-11-12-26-20(13-23)7-9-22(10-8-20)19-21-15-5-3-4-6-16(15)27-19/h3-6,14,17,24H,7-13H2,1-2H3/t17-/m1/s1
InChIKeyPZDHWTVUAPLBEX-QGZVFWFLSA-N
MW389.52 g/mol
LogP2.51
Rot. Bonds3

About (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one

(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one (PubChem CID 138048753) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one
PubChem CID138048753
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC(C)[C@@H](O)C(=O)N1CCOC2(CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C20H27N3O3S/c1-14(2)17(24)18(25)23-11-12-26-20(13-23)7-9-22(10-8-20)19-21-15-5-3-4-6-16(15)27-19/h3-6,14,17,24H,7-13H2,1-2H3/t17-/m1/s1
InChIKeyPZDHWTVUAPLBEX-QGZVFWFLSA-N
XLogP2.51
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyloxan-2-yl)methanone
CID 70760207
N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylmorpholine-4-carboxamide
CID 172881655
[4-(1,3-benzothiazol-2-yl)morpholin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163346253
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
(3aS,6aS)-5-acetyl-2-(1,3-benzothiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50960898
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78823408
(2S,4R)-9-(1,3-benzothiazol-2-yl)-2-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154567022
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)piperazine-1-carboxamide
CID 72912494
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 70756164
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 95881202
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one (CID 138048753) is (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one is CC(C)[C@@H](O)C(=O)N1CCOC2(CCN(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one?
The InChIKey is PZDHWTVUAPLBEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(2)17(24)18(25)23-11-12-26-20(13-23)7-9-22(10-8-20)19-21-15-5-3-4-6-16(15)27-19/h3-6,14,17,24H,7-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one?
(2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one has a molecular weight of 389.52 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[9-(1,3-benzothiazol-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 138048753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).