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

C18H27N3O4S2 — CID 135116356

IUPACN-[(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
SMILESCC(=O)N[C@@]1(C)CC2(CCN(C(=O)CSc3nc(C)cs3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27N3O4S2/c1-12-9-26-16(19-12)27-10-15(24)21-6-4-18(5-7-21)11-17(3,20-13(2)22)14(23)8-25-18/h9,14,23H,4-8,10-11H2,1-3H3,(H,20,22)/t14-,17-/m0/s1
InChIKeyVPGJEIXUCLVCEH-YOEHRIQHSA-N
MW413.57 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 135116356) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135116356
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC NameN-[(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
SMILESCC(=O)N[C@@]1(C)CC2(CCN(C(=O)CSc3nc(C)cs3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27N3O4S2/c1-12-9-26-16(19-12)27-10-15(24)21-6-4-18(5-7-21)11-17(3,20-13(2)22)14(23)8-25-18/h9,14,23H,4-8,10-11H2,1-3H3,(H,20,22)/t14-,17-/m0/s1
InChIKeyVPGJEIXUCLVCEH-YOEHRIQHSA-N
XLogP1.58
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369
N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449
6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465687
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
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
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
1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 156609345
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-[2-(methylamino)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenoxyacetamide;hydrochloride
CID 154916262
1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 70720986
N-[[5-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
CID 121496094
1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 118793945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@]1(C)CC2(CCN(C(=O)CSc3nc(C)cs3)CC2)OC[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is VPGJEIXUCLVCEH-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-12-9-26-16(19-12)27-10-15(24)21-6-4-18(5-7-21)11-17(3,20-13(2)22)14(23)8-25-18/h9,14,23H,4-8,10-11H2,1-3H3,(H,20,22)/t14-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 413.57 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 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-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 135116356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).