(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H24N4OS — CID 26393068

IUPAC(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123
InChIInChI=1S/C24H24N4OS/c29-23-24-8-3-9-28(24)22(17-6-7-20-21(12-17)26-30-25-20)13-18(24)14-27(23)19-10-15-4-1-2-5-16(15)11-19/h1-2,4-7,12,18-19,22H,3,8-11,13-14H2/t18-,22-,24-/m0/s1
InChIKeyLDYIDKUIXASZQL-OEOAZWSVSA-N
MW416.55 g/mol
LogP3.60
Rot. Bonds2

About (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 26393068) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID26393068
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123
InChIInChI=1S/C24H24N4OS/c29-23-24-8-3-9-28(24)22(17-6-7-20-21(12-17)26-30-25-20)13-18(24)14-27(23)19-10-15-4-1-2-5-16(15)11-19/h1-2,4-7,12,18-19,22H,3,8-11,13-14H2/t18-,22-,24-/m0/s1
InChIKeyLDYIDKUIXASZQL-OEOAZWSVSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 26393068) is (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is LDYIDKUIXASZQL-OEOAZWSVSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-23-24-8-3-9-28(24)22(17-6-7-20-21(12-17)26-30-25-20)13-18(24)14-27(23)19-10-15-4-1-2-5-16(15)11-19/h1-2,4-7,12,18-19,22H,3,8-11,13-14H2/t18-,22-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 416.55 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1H-inden-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 26393068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).