N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

C18H28N4O3S — CID 137334945

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cncnc3)CC2)[C@H]1O
InChIInChI=1S/C18H28N4O3S/c1-17(21-15(23)12-26-2)5-8-25-18(16(17)24)3-6-22(7-4-18)11-14-9-19-13-20-10-14/h9-10,13,16,24H,3-8,11-12H2,1-2H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyRVDDXAFOYRUDGE-DLBZAZTESA-N
MW380.51 g/mol
LogP0.83
Rot. Bonds5

About N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 137334945) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
PubChem CID137334945
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cncnc3)CC2)[C@H]1O
InChIInChI=1S/C18H28N4O3S/c1-17(21-15(23)12-26-2)5-8-25-18(16(17)24)3-6-22(7-4-18)11-14-9-19-13-20-10-14/h9-10,13,16,24H,3-8,11-12H2,1-2H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyRVDDXAFOYRUDGE-DLBZAZTESA-N
XLogP0.83
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (CID 137334945) is N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cncnc3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is RVDDXAFOYRUDGE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-17(21-15(23)12-26-2)5-8-25-18(16(17)24)3-6-22(7-4-18)11-14-9-19-13-20-10-14/h9-10,13,16,24H,3-8,11-12H2,1-2H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 380.51 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-(pyrimidin-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 137334945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).