(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

C16H19N3O2S — CID 69488890

IUPAC(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCCOc1ccc2c(C(=O)N3CC4CC3CN4C)nsc2c1
InChIInChI=1S/C16H19N3O2S/c1-3-21-12-4-5-13-14(7-12)22-17-15(13)16(20)19-9-10-6-11(19)8-18(10)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyUKORBCQRBQCLCG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.22
Rot. Bonds3

About (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 69488890) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID69488890
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCCOc1ccc2c(C(=O)N3CC4CC3CN4C)nsc2c1
InChIInChI=1S/C16H19N3O2S/c1-3-21-12-4-5-13-14(7-12)22-17-15(13)16(20)19-9-10-6-11(19)8-18(10)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3
InChIKeyUKORBCQRBQCLCG-UHFFFAOYSA-N
XLogP2.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone
CID 11439494
[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-3-yl]-(6-ethoxy-1,2-benzothiazol-3-yl)methanone;formic acid
CID 11439493
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
ethyl 6-methoxy-1,2-benzothiazole-3-carboxylate
CID 66702634
1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 167215140
formic acid;1-(6-methoxy-1,2-benzothiazol-3-yl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 161291162
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489387
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-methyl-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,2-benzothiazole-3-carboxamide
CID 69111738
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
2-[5-(4-ethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 10432901
1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea
CID 59749039
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (CID 69488890) is (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is CCOc1ccc2c(C(=O)N3CC4CC3CN4C)nsc2c1.
What is the InChIKey of (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is UKORBCQRBQCLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-21-12-4-5-13-14(7-12)22-17-15(13)16(20)19-9-10-6-11(19)8-18(10)2/h4-5,7,10-11H,3,6,8-9H2,1-2H3.
What are the key properties of (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 69488890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).