(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N6OS — CID 172663748

IUPAC(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C22H22N6OS/c1-26-7-6-23-21(26)17-3-5-20-16-8-15(12-28(20)22(17)29)11-27(13-16)10-14-2-4-18-19(9-14)25-30-24-18/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyCTAGGGAMBKPBES-JKSUJKDBSA-N
MW418.53 g/mol
LogP2.87
Rot. Bonds3

About (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172663748) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172663748
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C22H22N6OS/c1-26-7-6-23-21(26)17-3-5-20-16-8-15(12-28(20)22(17)29)11-27(13-16)10-14-2-4-18-19(9-14)25-30-24-18/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyCTAGGGAMBKPBES-JKSUJKDBSA-N
XLogP2.87
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663530
(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668469
(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655383
(1R,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674432
(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645956
11-[(4-methoxyphenyl)methyl]-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693700
(1R,9S)-5-(1H-imidazol-2-yl)-11-[(2-methoxypyrimidin-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658589
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 40533517
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
11-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78523004
N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 163069772
(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941321

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172663748) is (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ccc3nsnc3c2)C1.
What is the InChIKey of (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CTAGGGAMBKPBES-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-26-7-6-23-21(26)17-3-5-20-16-8-15(12-28(20)22(17)29)11-27(13-16)10-14-2-4-18-19(9-14)25-30-24-18/h2-7,9,15-16H,8,10-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 418.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172663748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).