2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H27N3O2S — CID 97122311

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cscn3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C18H27N3O2S/c22-17-3-4-18(13-21(17)11-16-2-1-9-23-16)5-7-20(8-6-18)10-15-12-24-14-19-15/h12,14,16H,1-11,13H2/t16-/m0/s1
InChIKeyNUXRLEJNBYVCGB-INIZCTEOSA-N
MW349.50 g/mol
LogP2.53
Rot. Bonds4

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97122311) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97122311
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cscn3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C18H27N3O2S/c22-17-3-4-18(13-21(17)11-16-2-1-9-23-16)5-7-20(8-6-18)10-15-12-24-14-19-15/h12,14,16H,1-11,13H2/t16-/m0/s1
InChIKeyNUXRLEJNBYVCGB-INIZCTEOSA-N
XLogP2.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97122311) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3cscn3)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NUXRLEJNBYVCGB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-17-3-4-18(13-21(17)11-16-2-1-9-23-16)5-7-20(8-6-18)10-15-12-24-14-19-15/h12,14,16H,1-11,13H2/t16-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 349.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97122311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).