N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

C18H24N4O4S — CID 170507875

IUPACN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@]2(C)CCOC3(CCN(c4nccs4)CC3)[C@@H]2O)no1
InChIInChI=1S/C18H24N4O4S/c1-12-11-13(21-26-12)14(23)20-17(2)5-9-25-18(15(17)24)3-7-22(8-4-18)16-19-6-10-27-16/h6,10-11,15,24H,3-5,7-9H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyQGFSLHGHKMVQLB-WBVHZDCISA-N
MW392.48 g/mol
LogP1.75
Rot. Bonds3

About N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 170507875) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID170507875
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@]2(C)CCOC3(CCN(c4nccs4)CC3)[C@@H]2O)no1
InChIInChI=1S/C18H24N4O4S/c1-12-11-13(21-26-12)14(23)20-17(2)5-9-25-18(15(17)24)3-7-22(8-4-18)16-19-6-10-27-16/h6,10-11,15,24H,3-5,7-9H2,1-2H3,(H,20,23)/t15-,17+/m1/s1
InChIKeyQGFSLHGHKMVQLB-WBVHZDCISA-N
XLogP1.75
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4R,5S)-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 135111880
N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 169418603
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135110996
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
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
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
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-[(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
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-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 170507875) is N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@]2(C)CCOC3(CCN(c4nccs4)CC3)[C@@H]2O)no1.
What is the InChIKey of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QGFSLHGHKMVQLB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12-11-13(21-26-12)14(23)20-17(2)5-9-25-18(15(17)24)3-7-22(8-4-18)16-19-6-10-27-16/h6,10-11,15,24H,3-5,7-9H2,1-2H3,(H,20,23)/t15-,17+/m1/s1.
What are the key properties of N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170507875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).