2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one

C17H28N4O2S — CID 72868026

IUPAC2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCNc1nc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cs1
InChIInChI=1S/C17H28N4O2S/c1-18-16-19-14(11-24-16)10-20-7-2-5-17(12-20)6-4-15(23)21(13-17)8-3-9-22/h11,22H,2-10,12-13H2,1H3,(H,18,19)
InChIKeyAZYAFAIKIVZCQZ-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.77
Rot. Bonds6

About 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72868026) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72868026
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCNc1nc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cs1
InChIInChI=1S/C17H28N4O2S/c1-18-16-19-14(11-24-16)10-20-7-2-5-17(12-20)6-4-15(23)21(13-17)8-3-9-22/h11,22H,2-10,12-13H2,1H3,(H,18,19)
InChIKeyAZYAFAIKIVZCQZ-UHFFFAOYSA-N
XLogP1.77
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-2-(3-hydroxypropyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96578434
(6R)-2-(3-hydroxypropyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580737
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
4-[[2-(3-hydroxypropyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzoic acid
CID 70753605
2-(3-hydroxypropyl)-8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70732443
8-[(5-ethylfuran-2-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70784758
(6R)-8-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96574332
(6R)-8-[(4-ethoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576588
(6R)-2-(3-hydroxypropyl)-8-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96579032
(6R)-2-(3-hydroxypropyl)-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96571260
2-(3-hydroxypropyl)-8-[(2-methoxy-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755739
[(3R)-1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-prop-2-enylpiperidin-3-yl]methanol
CID 97117424

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 72868026) is 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one is CNc1nc(CN2CCCC3(CCC(=O)N(CCCO)C3)C2)cs1.
What is the InChIKey of 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is AZYAFAIKIVZCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-18-16-19-14(11-24-16)10-20-7-2-5-17(12-20)6-4-15(23)21(13-17)8-3-9-22/h11,22H,2-10,12-13H2,1H3,(H,18,19).
What are the key properties of 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 352.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-8-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72868026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).