N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide

C20H29N3O3S — CID 169414275

IUPACN-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
SMILESCSc1cccc(N2CCC3(CC2)OCC[C@](C)(NC(=O)C2CC2)[C@H]3O)n1
InChIInChI=1S/C20H29N3O3S/c1-19(22-17(24)14-6-7-14)10-13-26-20(18(19)25)8-11-23(12-9-20)15-4-3-5-16(21-15)27-2/h3-5,14,18,25H,6-13H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyOLEBLYOPWUZYOU-MOPGFXCFSA-N
MW391.54 g/mol
LogP2.21
Rot. Bonds4

About N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide

N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide (PubChem CID 169414275) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
PubChem CID169414275
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
SMILESCSc1cccc(N2CCC3(CC2)OCC[C@](C)(NC(=O)C2CC2)[C@H]3O)n1
InChIInChI=1S/C20H29N3O3S/c1-19(22-17(24)14-6-7-14)10-13-26-20(18(19)25)8-11-23(12-9-20)15-4-3-5-16(21-15)27-2/h3-5,14,18,25H,6-13H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyOLEBLYOPWUZYOU-MOPGFXCFSA-N
XLogP2.21
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-methylsulfanylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclohexanecarboxamide
CID 135108064
2-acetamido-N-[(4R,5S)-9-(6-cyano-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137334514
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-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137336905
N-[(4S,5R)-5-hydroxy-4-methyl-9-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-morpholin-4-ylacetamide
CID 169413140
N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169415607
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-[(4R,5S)-5-hydroxy-4-methyl-9-(5-methyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 166615698
N-[1-[6-(cyclopropanecarbonylsulfamoyl)-2-pyridinyl]-4-methylpiperidin-4-yl]cyclopropanecarboxamide
CID 154940994
2-acetamido-N-[(4R,5S)-9-(1,3-benzoxazol-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137340141
N-[(4S,5R)-5-hydroxy-4-methyl-9-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 166616434
N-[(4R,5S)-9-(cyclobutanecarbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2,3-dimethylbenzamide
CID 135093421

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide (CID 169414275) is N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide is CSc1cccc(N2CCC3(CC2)OCC[C@](C)(NC(=O)C2CC2)[C@H]3O)n1.
What is the InChIKey of N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The InChIKey is OLEBLYOPWUZYOU-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-19(22-17(24)14-6-7-14)10-13-26-20(18(19)25)8-11-23(12-9-20)15-4-3-5-16(21-15)27-2/h3-5,14,18,25H,6-13H2,1-2H3,(H,22,24)/t18-,19+/m1/s1.
What are the key properties of N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 169414275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).