N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide

C21H33N3O3S — CID 137336214

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
SMILESCC(C)SCCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccccn1)[C@@H]2O
InChIInChI=1S/C21H33N3O3S/c1-16(2)28-15-13-24-11-7-21(8-12-24)19(26)20(3,9-14-27-21)23-18(25)17-6-4-5-10-22-17/h4-6,10,16,19,26H,7-9,11-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyQMSZYIPXFFLCGP-VQTJNVASSA-N
MW407.58 g/mol
LogP2.33
Rot. Bonds6

About N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide (PubChem CID 137336214) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
PubChem CID137336214
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
SMILESCC(C)SCCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccccn1)[C@@H]2O
InChIInChI=1S/C21H33N3O3S/c1-16(2)28-15-13-24-11-7-21(8-12-24)19(26)20(3,9-14-27-21)23-18(25)17-6-4-5-10-22-17/h4-6,10,16,19,26H,7-9,11-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyQMSZYIPXFFLCGP-VQTJNVASSA-N
XLogP2.33
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 171708873
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 137345173
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)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 166618987
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137344145
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137343409
N-[(4S,5R)-9-benzyl-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]oxane-4-carboxamide
CID 169417272
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
N-[(4S,5R)-9-[[2-(difluoromethoxy)phenyl]methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166622521

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide (CID 137336214) is N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide is CC(C)SCCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccccn1)[C@@H]2O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide?
The InChIKey is QMSZYIPXFFLCGP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-16(2)28-15-13-24-11-7-21(8-12-24)19(26)20(3,9-14-27-21)23-18(25)17-6-4-5-10-22-17/h4-6,10,16,19,26H,7-9,11-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).