(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C20H27N5O3 — CID 97109967

IUPAC(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)on1
InChIInChI=1S/C20H27N5O3/c1-2-15-10-17(28-23-15)19(27)25-8-3-6-20(13-25)7-4-18(26)24(12-20)9-5-16-11-21-14-22-16/h10-11,14H,2-9,12-13H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyDWUHUWAWONBYIE-FQEVSTJZSA-N
MW385.47 g/mol
LogP2.05
Rot. Bonds5

About (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97109967) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97109967
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)on1
InChIInChI=1S/C20H27N5O3/c1-2-15-10-17(28-23-15)19(27)25-8-3-6-20(13-25)7-4-18(26)24(12-20)9-5-16-11-21-14-22-16/h10-11,14H,2-9,12-13H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyDWUHUWAWONBYIE-FQEVSTJZSA-N
XLogP2.05
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72859833
(6R)-8-(2,5-dimethylfuran-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97118568
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122235
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97115484
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
8-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72849066
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579307
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96576314
butyl (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 96573403

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97109967) is (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is CCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)on1.
What is the InChIKey of (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DWUHUWAWONBYIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-2-15-10-17(28-23-15)19(27)25-8-3-6-20(13-25)7-4-18(26)24(12-20)9-5-16-11-21-14-22-16/h10-11,14H,2-9,12-13H2,1H3,(H,21,22)/t20-/m0/s1.
What are the key properties of (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 385.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97109967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).