9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H17N3O3S — CID 162637356

IUPAC9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(C(=O)c3cccc4ncsc34)CC2)CN1
InChIInChI=1S/C16H17N3O3S/c20-13-8-22-16(9-17-13)4-6-19(7-5-16)15(21)11-2-1-3-12-14(11)23-10-18-12/h1-3,10H,4-9H2,(H,17,20)
InChIKeyZIUZLXUYWHZMOI-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.42
Rot. Bonds1

About 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 162637356) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID162637356
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(C(=O)c3cccc4ncsc34)CC2)CN1
InChIInChI=1S/C16H17N3O3S/c20-13-8-22-16(9-17-13)4-6-19(7-5-16)15(21)11-2-1-3-12-14(11)23-10-18-12/h1-3,10H,4-9H2,(H,17,20)
InChIKeyZIUZLXUYWHZMOI-UHFFFAOYSA-N
XLogP1.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1-oxo-2,3-dihydroindene-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162630313
9-(5-methoxypyrimidine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131686408
9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838295
2-[5-(3-chlorophenyl)naphthalene-1-carbonyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 172671620
9-[4-(difluoromethoxy)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631631
9-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638587
2-(5-chloropyridine-2-carbonyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 139598609
9-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631980
2-[2-oxo-2-(8-oxo-6-oxa-2,9-diazaspiro[4.5]decan-2-yl)ethoxy]benzamide
CID 138810701
9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392222
9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163317293
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162638803

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 162637356) is 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(C(=O)c3cccc4ncsc34)CC2)CN1.
What is the InChIKey of 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZIUZLXUYWHZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-13-8-22-16(9-17-13)4-6-19(7-5-16)15(21)11-2-1-3-12-14(11)23-10-18-12/h1-3,10H,4-9H2,(H,17,20).
What are the key properties of 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 331.40 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazole-7-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 162637356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).