N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

C22H28N4O2S — CID 42273015

IUPACN-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1CCC2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H28N4O2S/c27-20(17-29-21-23-11-4-12-24-21)25-15-19-7-8-22(28-19)9-13-26(14-10-22)16-18-5-2-1-3-6-18/h1-6,11-12,19H,7-10,13-17H2,(H,25,27)/t19-/m1/s1
InChIKeyMXDIYKKWFWHHGB-LJQANCHMSA-N
MW412.56 g/mol
LogP2.90
Rot. Bonds7

About N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 42273015) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID42273015
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1CCC2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H28N4O2S/c27-20(17-29-21-23-11-4-12-24-21)25-15-19-7-8-22(28-19)9-13-26(14-10-22)16-18-5-2-1-3-6-18/h1-6,11-12,19H,7-10,13-17H2,(H,25,27)/t19-/m1/s1
InChIKeyMXDIYKKWFWHHGB-LJQANCHMSA-N
XLogP2.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[8-(3-methylbut-2-enyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 126462854
2-phenyl-N-[[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45170967
4-phenyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide
CID 45242799
(2S)-N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-2-phenylacetamide
CID 42343316
2-(3-fluorophenyl)-N-[[(2R)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 125161801
2-(4-methylsulfanylphenyl)-N-[[(2R)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42211305
N-[[8-[[4-(dimethylamino)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyridine-2-carboxamide
CID 45238728
(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methanol
CID 22744409
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 74501803
2-methyl-N-[[(2R)-8-[(4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
CID 42367487
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 45172256
N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 126462517

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 42273015) is N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NC[C@H]1CCC2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is MXDIYKKWFWHHGB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O2S/c27-20(17-29-21-23-11-4-12-24-21)25-15-19-7-8-22(28-19)9-13-26(14-10-22)16-18-5-2-1-3-6-18/h1-6,11-12,19H,7-10,13-17H2,(H,25,27)/t19-/m1/s1.
What are the key properties of N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 412.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 42273015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).