8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H30N4O2S — CID 26220499

IUPAC8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C26H30N4O2S/c1-19(2)16-29-24(31)26(30(25(29)32)17-20-8-4-3-5-9-20)12-14-28(15-13-26)18-23-27-21-10-6-7-11-22(21)33-23/h3-11,19H,12-18H2,1-2H3
InChIKeyLRDJCDUZICUKNY-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.75
Rot. Bonds6

About 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26220499) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26220499
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O
InChIInChI=1S/C26H30N4O2S/c1-19(2)16-29-24(31)26(30(25(29)32)17-20-8-4-3-5-9-20)12-14-28(15-13-26)18-23-27-21-10-6-7-11-22(21)33-23/h3-11,19H,12-18H2,1-2H3
InChIKeyLRDJCDUZICUKNY-UHFFFAOYSA-N
XLogP4.75
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142834
1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109354
8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147360
8-(3-methylbutyl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109321
8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225968
1-benzyl-8-[(2R)-2-phenylpropyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26139079
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
8-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143804
8-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225397
1-butyl-3-(2-methylpropyl)-8-(6-phenylhexyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 23109302
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
8-[(3-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133409

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26220499) is 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LRDJCDUZICUKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19(2)16-29-24(31)26(30(25(29)32)17-20-8-4-3-5-9-20)12-14-28(15-13-26)18-23-27-21-10-6-7-11-22(21)33-23/h3-11,19H,12-18H2,1-2H3.
What are the key properties of 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 462.62 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylmethyl)-1-benzyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26220499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).