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

C20H34N2O4S — CID 135108064

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
SMILESCSCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCCCC1)[C@@H]2O
InChIInChI=1S/C20H34N2O4S/c1-19(21-17(24)15-6-4-3-5-7-15)10-13-26-20(18(19)25)8-11-22(12-9-20)16(23)14-27-2/h15,18,25H,3-14H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyUJPPMPFZVDKHQM-RBUKOAKNSA-N
MW398.57 g/mol
LogP1.95
Rot. Bonds4

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

N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide (PubChem CID 135108064) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
PubChem CID135108064
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
SMILESCSCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCCCC1)[C@@H]2O
InChIInChI=1S/C20H34N2O4S/c1-19(21-17(24)15-6-4-3-5-7-15)10-13-26-20(18(19)25)8-11-22(12-9-20)16(23)14-27-2/h15,18,25H,3-14H2,1-2H3,(H,21,24)/t18-,19+/m0/s1
InChIKeyUJPPMPFZVDKHQM-RBUKOAKNSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 135117583
N-[(4R,5S)-5-hydroxy-9-(5-hydroxy-2-methylbenzoyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
CID 135100190
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-[2-oxo-2-(prop-2-enylamino)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopentanecarboxamide
CID 154919095
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
CID 135093421
N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137336905
N-[(4S,5R)-9-(5-acetylthiophene-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165420192
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074
N-[(4R,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide;formic acid
CID 154917476
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide (CID 135108064) is N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide is CSCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)C1CCCCC1)[C@@H]2O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide?
The InChIKey is UJPPMPFZVDKHQM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-19(21-17(24)15-6-4-3-5-7-15)10-13-26-20(18(19)25)8-11-22(12-9-20)16(23)14-27-2/h15,18,25H,3-14H2,1-2H3,(H,21,24)/t18-,19+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide has a molecular weight of 398.57 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 135108064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).