9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H19N3O2S — CID 162638803

IUPAC9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3nc4ccccc4s3)CC2)CN1
InChIInChI=1S/C16H19N3O2S/c20-14-10-21-16(11-17-14)5-7-19(8-6-16)9-15-18-12-3-1-2-4-13(12)22-15/h1-4H,5-11H2,(H,17,20)
InChIKeyIIXMMTVTFXAOQC-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.78
Rot. Bonds2

About 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 162638803) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID162638803
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(Cc3nc4ccccc4s3)CC2)CN1
InChIInChI=1S/C16H19N3O2S/c20-14-10-21-16(11-17-14)5-7-19(8-6-16)9-15-18-12-3-1-2-4-13(12)22-15/h1-4H,5-11H2,(H,17,20)
InChIKeyIIXMMTVTFXAOQC-UHFFFAOYSA-N
XLogP1.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392222
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
9-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163308018
4-(2-aminoethyl)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 136561002
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 169420088
9-[(4,5-dimethylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471371
3-(1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72881914
1-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 104632290
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
N-[[(2R)-8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propane-2-sulfonamide
CID 42382853
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
CID 102850087

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 162638803) is 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(Cc3nc4ccccc4s3)CC2)CN1.
What is the InChIKey of 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is IIXMMTVTFXAOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14-10-21-16(11-17-14)5-7-19(8-6-16)9-15-18-12-3-1-2-4-13(12)22-15/h1-4H,5-11H2,(H,17,20).
What are the key properties of 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 317.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 162638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).