9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H25N3O5S2 — CID 131690904

IUPAC9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)CCS(C)(=O)=O)CC3)OCC2=O)cs1
InChIInChI=1S/C17H25N3O5S2/c1-13-18-14(11-26-13)9-20-12-17(25-10-16(20)22)4-6-19(7-5-17)15(21)3-8-27(2,23)24/h11H,3-10,12H2,1-2H3
InChIKeyWBXARHWKIHGFPB-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.61
Rot. Bonds5

About 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131690904) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131690904
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC Name9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)CCS(C)(=O)=O)CC3)OCC2=O)cs1
InChIInChI=1S/C17H25N3O5S2/c1-13-18-14(11-26-13)9-20-12-17(25-10-16(20)22)4-6-19(7-5-17)15(21)3-8-27(2,23)24/h11H,3-10,12H2,1-2H3
InChIKeyWBXARHWKIHGFPB-UHFFFAOYSA-N
XLogP0.61
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471461
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile
CID 155870303
7-methylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155855511
7-ethylsulfonyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131657994
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689559
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131689189
(2-methyl-1,3-thiazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688995
4-(3-fluorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985939
3-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54875385
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648352
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131690904) is 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CC3(CCN(C(=O)CCS(C)(=O)=O)CC3)OCC2=O)cs1.
What is the InChIKey of 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WBXARHWKIHGFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c1-13-18-14(11-26-13)9-20-12-17(25-10-16(20)22)4-6-19(7-5-17)15(21)3-8-27(2,23)24/h11H,3-10,12H2,1-2H3.
What are the key properties of 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 415.54 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylsulfonylpropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131690904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).