(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone

C18H21N3O3S2 — CID 146114622

IUPAC(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1
InChIInChI=1S/C18H21N3O3S2/c22-17(16-12-19-14-25-16)21-8-9-24-18(13-21)6-10-26(23,11-7-18)20-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2
InChIKeyVKEFEJDAQLJIGK-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.95
Rot. Bonds2

About (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone

(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone (PubChem CID 146114622) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
PubChem CID146114622
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
SMILESO=C(c1cncs1)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1
InChIInChI=1S/C18H21N3O3S2/c22-17(16-12-19-14-25-16)21-8-9-24-18(13-21)6-10-26(23,11-7-18)20-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2
InChIKeyVKEFEJDAQLJIGK-UHFFFAOYSA-N
XLogP2.95
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 71847415
4-[(1,5-dimethylpyrazol-4-yl)methyl]-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane 9-oxide
CID 146114303
1,4-dioxa-9-azaspiro[4.5]decan-9-yl(1,3-thiazol-5-yl)methanone
CID 103860774
5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid
CID 120695829
[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1,3-thiazol-5-yl)methanone
CID 163317334
6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenylpyrimidin-5-yl)methanone
CID 71968472
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
CID 146114578
2,8-diazaspiro[5.5]undecan-2-yl(1,3-thiazol-5-yl)methanone
CID 114031315
N-[4-(5-cyano-1-methylpyrrole-2-carbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]acetamide
CID 167746828
[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114652
1'-(1,3-thiazole-5-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069377

Frequently Asked Questions

What is the IUPAC name of (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone?
The IUPAC name of (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone (CID 146114622) is (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone is O=C(c1cncs1)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1.
What is the InChIKey of (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone?
The InChIKey is VKEFEJDAQLJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-17(16-12-19-14-25-16)21-8-9-24-18(13-21)6-10-26(23,11-7-18)20-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2.
What are the key properties of (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone?
(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone has a molecular weight of 391.52 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 146114622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).