N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

C17H27N5O4S — CID 137338248

IUPACN-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3n[nH]nc3C)CC2)OC[C@@H]1O
InChIInChI=1S/C17H27N5O4S/c1-11-14(20-21-19-11)15(25)22-6-4-17(5-7-22)10-16(2,12(23)8-26-17)18-13(24)9-27-3/h12,23H,4-10H2,1-3H3,(H,18,24)(H,19,20,21)/t12-,16-/m0/s1
InChIKeyUGGCEBGRQSAVGP-LRDDRELGSA-N
MW397.50 g/mol
LogP0.11
Rot. Bonds4

About N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 137338248) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
PubChem CID137338248
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC NameN-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3n[nH]nc3C)CC2)OC[C@@H]1O
InChIInChI=1S/C17H27N5O4S/c1-11-14(20-21-19-11)15(25)22-6-4-17(5-7-22)10-16(2,12(23)8-26-17)18-13(24)9-27-3/h12,23H,4-10H2,1-3H3,(H,18,24)(H,19,20,21)/t12-,16-/m0/s1
InChIKeyUGGCEBGRQSAVGP-LRDDRELGSA-N
XLogP0.11
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137337369
N-[(3S,4R)-3-hydroxy-9-(imidazo[1,2-a]pyridine-6-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 165427502
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-pyridin-4-ylpropanamide
CID 135095062
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135116356
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 165421120
N-[(3S,4R)-3-hydroxy-4-methyl-9-[2-(2-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
CID 166614505
N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449
N-[(3R,4S)-3-hydroxy-4-methyl-9-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
CID 154916262
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 163315098
2-(2-chlorophenyl)-N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135118571
formic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 154911764

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (CID 137338248) is N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3n[nH]nc3C)CC2)OC[C@@H]1O.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is UGGCEBGRQSAVGP-LRDDRELGSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-11-14(20-21-19-11)15(25)22-6-4-17(5-7-22)10-16(2,12(23)8-26-17)18-13(24)9-27-3/h12,23H,4-10H2,1-3H3,(H,18,24)(H,19,20,21)/t12-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 397.50 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-methyl-9-(5-methyl-2H-triazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 137338248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).