2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C16H25N3O2S — CID 70756512

IUPAC2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cscn3)CC2)CN1CCCO
InChIInChI=1S/C16H25N3O2S/c20-9-1-6-19-12-16(3-2-15(19)21)4-7-18(8-5-16)10-14-11-22-13-17-14/h11,13,20H,1-10,12H2
InChIKeyBNGMAXSEGRPXCL-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.73
Rot. Bonds5

About 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70756512) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70756512
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cscn3)CC2)CN1CCCO
InChIInChI=1S/C16H25N3O2S/c20-9-1-6-19-12-16(3-2-15(19)21)4-7-18(8-5-16)10-14-11-22-13-17-14/h11,13,20H,1-10,12H2
InChIKeyBNGMAXSEGRPXCL-UHFFFAOYSA-N
XLogP1.73
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Methylbutyl)-8-(1,3-thiazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70705315
2-Ethyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70767551
2-(trans-4-Hydroxycyclohexyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70775312
2-(Tetrahydro-2-furanylmethyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 86283146
6-(2-ethylbutyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464524
2-(3-Methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70709821
2-(trans-4-Hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70711447
2-(3-Methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70716232
2-{9-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide
CID 70732164
9-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70739389
2-(3-Hydroxypropyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70741544
2-Allyl-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70763691

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70756512) is 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3cscn3)CC2)CN1CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BNGMAXSEGRPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c20-9-1-6-19-12-16(3-2-15(19)21)4-7-18(8-5-16)10-14-11-22-13-17-14/h11,13,20H,1-10,12H2.
What are the key properties of 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 323.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70756512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).