(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C16H19N3O2S — CID 59749069

IUPAC(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)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/t10-,11-/m0/s1
InChIKeyUKORBCQRBQCLCG-QWRGUYRKSA-N
MW317.41 g/mol
LogP2.22
Rot. Bonds3

About (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 59749069) 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)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID59749069
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)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/t10-,11-/m0/s1
InChIKeyUKORBCQRBQCLCG-QWRGUYRKSA-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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Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 59749069) is (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-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)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ccc2c(C(=O)N3C[C@@H]4C[C@H]3CN4C)nsc2c1.
What is the InChIKey of (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is UKORBCQRBQCLCG-QWRGUYRKSA-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/t10-,11-/m0/s1.
What are the key properties of (6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(6-ethoxy-1,2-benzothiazol-3-yl)-[(1S,4S)-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)-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 59749069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).