(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C17H28N4O2S — CID 95862033

IUPAC(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1C[C@@]2(CCCN(Cc3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H28N4O2S/c1-14-15(24-19-18-14)11-20-8-3-6-17(12-20)7-5-16(22)21(13-17)9-4-10-23-2/h3-13H2,1-2H3/t17-/m0/s1
InChIKeyNHBKZMXKTKOUQM-KRWDZBQOSA-N
MW352.50 g/mol
LogP2.09
Rot. Bonds6

About (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95862033) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95862033
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1C[C@@]2(CCCN(Cc3snnc3C)C2)CCC1=O
InChIInChI=1S/C17H28N4O2S/c1-14-15(24-19-18-14)11-20-8-3-6-17(12-20)7-5-16(22)21(13-17)9-4-10-23-2/h3-13H2,1-2H3/t17-/m0/s1
InChIKeyNHBKZMXKTKOUQM-KRWDZBQOSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868324
(6S)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868323
(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95870181
(6S)-2-(2-methoxyethyl)-8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96576917
(6R)-2-(3-methoxypropyl)-8-[2-(3-methylpyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95895959
4-[[(6R)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzamide
CID 97141995
(6R)-2-(3-methoxypropyl)-8-pyrimidin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 95867371
8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70788480
2-(3-methoxypropyl)-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70715563
2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72855368
(6S)-2-(2-methoxyethyl)-8-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97116269
8-[(2-amino-3-pyridinyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70731550

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 95862033) is (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is COCCCN1C[C@@]2(CCCN(Cc3snnc3C)C2)CCC1=O.
What is the InChIKey of (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is NHBKZMXKTKOUQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14-15(24-19-18-14)11-20-8-3-6-17(12-20)7-5-16(22)21(13-17)9-4-10-23-2/h3-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 352.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95862033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).