2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C16H25N3O2S — CID 3233136

IUPAC2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C16H25N3O2S/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14/h6,11H,2-5,7-10,12-13H2,1H3
InChIKeySLMIHKUANDWIPI-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.99
Rot. Bonds4

About 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 3233136) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID3233136
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C16H25N3O2S/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14/h6,11H,2-5,7-10,12-13H2,1H3
InChIKeySLMIHKUANDWIPI-UHFFFAOYSA-N
XLogP1.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 3234517
1-[2-(1,3-Thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3234275
Methyl 2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3235317
1-[9-(1,3-Thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3232808
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3232938
2-methoxy-1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233752
Methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3234369
2-(2-Methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370188
Oxan-4-yl-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97370622
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471418
1-[4-Methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110114272
2-Ethoxy-1-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110114323

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 3233136) is 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is COCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is SLMIHKUANDWIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-21-13-15(20)19-9-4-16(5-10-19)2-7-18(8-3-16)12-14-17-6-11-22-14/h6,11H,2-5,7-10,12-13H2,1H3.
What are the key properties of 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 323.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 3233136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).